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Xanthine

PubChem CID: 1188

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Compound Synonyms xanthine, 69-89-6, 2,6-Dihydroxypurine, 2,6-dioxopurine, Xanthin, Xanthic oxide, 1H-Purine-2,6(3H,7H)-dione, Isoxanthine, Pseudoxanthine, 1H-Purine-2,6-diol, 9H-Purine-2,6-diol, Purine-2,6-diol, 1H-Purine-2,6-dione, 3,7-dihydro-, 3,7-Dihydro-1H-purine-2,6-dione, 3,7-dihydropurine-2,6-dione, 2,6(1,3)-Purinedion, USAF CB-17, 2,6-Dioxo-1,2,3,6-tetrahydropurine, 1H-Purine-2,6-dione, 3,9-dihydro-, 3,9-dihydro-1H-purine-2,6-dione, Purine-2(3H),6(1H)-dione, 9H-xanthine, Purine-2,6(1H,3H)-dione, XAN, Purine-2,6-(1H,3H)-dione, Xanthine (VAN), 9H-Purine-2,6-(1H,3H)-dione, CCRIS 994, NSC 14664, Dioxopurine, EPA Pesticide Chemical Code 116900, 9H-Purine-2,6(1H,3H)-dione, AI3-52268, EINECS 200-718-6, MFCD00078453, 1AVZ07U9S7, 3,9-dihydropurine-2,6-dione, CHEBI:17712, 2,3,6,9-tetrahydro-1H-purine-2,6-dione, 7H-purine-2,6-diol, XANTHINE [MI], NSC-14664, XANTHINE [WHO-DD], Xanthine (VAN) (8CI), CHEMBL1424, 1H,3H,7H-XANTHINE, 1H,3H,9H-XANTHINE, 1262670-81-4, DTXSID4035120, 2,3,6,7-tetrahydro-1H-purine-2,6-dione, purine, 2,6-dihydroxy-, 1H-purine-2,6(3H,9H)-dione, UNII-1AVZ07U9S7, Dioxypurin, xanthine (2,6-dihydroxypurine), 7H-xanthine, 2,6Dioxopurine, 2-Oxohypoxanthine, 2,6-dioxypurine, Purine2,6diol, 2,6-dioxopurines, 1HPurine2,6diol, 9HPurine2,6diol, Xanthine,(S), 2,6-Dihydroxypurin, Xanthine (Standard), Xanthine, 98%, Purine-2,3H)-dione, Xanthine, >=99%, 2uz9, XANTHINE [INCI], 2,6(1,3)Purinedion, bmse000127, MolMap_000070, Xanthine, p.a., 99%, 2,6(1H,3H)Purinedione, 9H-Purine-2,3H)-dione, Cambridge id 5126190, Purine2,6(1H,3H)dione, SCHEMBL4965, 2,2,3,6-tetrahydropurine, Oprea1_474175, 3,7Dihydro1Hpurine2,6dione, Purine2(3H),6(1H)dione, 9HPurine2,6(1H,3H)dione, Xanthine, BioUltra, >=99%, GTPL4557, 1HPurine2,6dione, 3,7dihydro, 1HPurine2,6dione, 3,9dihydro, DTXCID2015120, 3,7-dihydro-purine-2,6-dione, 3,9-Dihydro-purine-2,6-dione, BDBM82009, CHEBI:15318, CHEBI:48517, LRFVTYWOQMYALW-UHFFFAOYSA-, 2,6-Dihydroxypurine, Isoxanthine, HMS1659G11, HMS3604G12, 2,6Dioxo1,2,3,6tetrahydropurine, BCP15189, CAS_1188, HY-W017389R, NSC_1188, NSC14664, 1H-purine-2,6(3H, 7H)-dione, BBL028159, BDBM50227193, STL064827, STL453051, AKOS000498219, AKOS005208756, AKOS015896921, AC-8422, CCG-266216, CS-W018105, DB02134, FS-3231, FX01318, HY-W017389, SDCCGMLS-0065805.P001, CID 5280342, 2,6-Dioxo-1,2,3, 6-tetrahydropurine, NCGC00164338-01, SY030113, DB-015929, NS00001219, S3693, X0004, EN300-18289, C00385, D71218, Q50980, AB00171825-02, AG-670/31548007, Z57825360, 92AB342E-6550-4B2B-AD76-E75AC1C2EB45, Xanthine, >=99.5% (HPLC), purified by recrystallization, InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 86.9
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C)C2CCCC2C1
Np Classifier Class Purine alkaloids
Deep Smiles O=c[nH]c=O)cc[nH]6)nc[nH]5
Heavy Atom Count 11.0
Classyfire Class Imidazopyrimidines
Scaffold Graph Node Level OC1NC(O)C2NCNC2N1
Classyfire Subclass Purines and purine derivatives
Isotope Atom Count 0.0
Molecular Complexity 217.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P47989, P00492, Q9Y2T3, P00491, P29274, P47745, Q08493, P30543, P02879, P80457, P10828, P06276, P22303
Iupac Name 3,7-dihydropurine-2,6-dione
Prediction Hob 1.0
Class Imidazopyrimidines
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT876, NPT204
Xlogp -0.7
Superclass Organoheterocyclic compounds
Subclass Purines and purine derivatives
Gsk 4 400 Rule True
Molecular Formula C5H4N4O2
Scaffold Graph Node Bond Level O=c1[nH]c(=O)c2[nH]cnc2[nH]1
Prediction Swissadme 0.0
Inchi Key LRFVTYWOQMYALW-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -3.003
Rotatable Bond Count 0.0
State Solid
Logd -0.031
Synonyms 2,6-Dihydroxypurine, 2,6-Dioxo-1,2,3,6-tetrahydropurine, 9H-Purine-2,6-(1H,3H)-dione, Purine-2(3H),6(1H)-dione, Xan, 1H-Purine-2,6-diol, 2,6(1,3)-Purinedion, 2,6-Dioxopurine, 3,7-Dihydro-1H-purine-2,6-dione, 3,7-Dihydropurine-2,6-dione, 9H-Purine-2,6(1H,3H)-dione, 9H-Purine-2,6-diol, Dioxopurine, Isoxanthine, Pseudoxanthine, Purine-2,6(1H,3H)-dione, Purine-2,6-diol, Xanthic oxide, Xanthin, xanthine
Esol Class Very soluble
Functional Groups c=O, c[nH]c, cnc
Compound Name Xanthine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 152.033
Formal Charge 0.0
Monoisotopic Mass 152.033
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 152.11
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -1.4263551454545453
Inchi InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
Smiles C1=NC2=C(N1)C(=O)NC(=O)N2
Nring 2.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Xanthines
Np Classifier Superclass Pseudoalkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Arachis Hypogaea (Plant) Rel Props:Reference:ISBN:9788172363178
  • 7. Outgoing r'ship FOUND_IN to/from Arisaema Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Arisaema Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:ISBN:9788172360481
  • 12. Outgoing r'ship FOUND_IN to/from Euryale Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ilex Paraguariensis (Plant) Rel Props:Reference:ISBN:9780387706375
  • 15. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788172362140
  • 17. Outgoing r'ship FOUND_IN to/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Saccharum Officinarum (Plant) Rel Props:Reference:ISBN:9788172362140
  • 19. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients
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