Isoguanosine
PubChem CID: 65085
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| Compound Synonyms | Crotonoside, 2-Hydroxyadenosine, 1818-71-9, Isoguanosine, Isoguanine riboside, Crotonosid, Adenosine, 1,2-dihydro-2-oxo-, Adenosine, 2,3-dihydro-2-oxo-, 1,2-Dihydro-2-oxoadenosine, Isoguanosine (VAN), Isoguanosine (7CI,8CI), 6V7FTE1Z1V, NSC 12161, CCRIS 8240, UNII-6V7FTE1Z1V, 9H-Purin-2-ol, 6-amino-9-beta-D-ribofuranosyl-, CHEBI:3927, 9-(b-D-Ribofuranosyl)isoguanine, 2,3-DIHYDRO-2-OXOADENOSINE, 6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one, 6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-2-one, 9H-PURIN-2-OL, 6-AMINO-9-.BETA.-D-RIBOFURANOSYL-(6C, NSC-12161, 6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-purin-2-one, (2R,3R,4S,5R)-2-(6-Amino-2-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol, Isoguanine, 9-beta-D-ribofuranosyl-, Isoguanine, 9-.beta.-D-ribofuranosyl-, 6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-2-one, H5F, MFCD04971989, Isoguanosine, Crotonoside, 2-Oxoado (isoguanosine), Isoguanosine (VAN) (8CI), SCHEMBL2773634, CHEMBL1688963, BDBM82031, Crotonoside, >=95% (HPLC), HY-N0071, PDSP1_000998, PDSP2_000982, s9275, AKOS015969770, CCG-267276, NR09651, AC-33996, AS-59704, BP-58626, CAS_1818-71-9, DB-006158, CS-0007114, NS00066984, C08432, F12745, Q27106249, 9H-PURIN-2-OL, 6-AMINO-9-BETA-D-RIBOFURANOSYL-(6C, 6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-2H-purin-2-one, 6-amino-9-((2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-3H-purin-2(9H)-one, 9-?-D-Ribofuranosylisoguanine, 6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,9-dihydro-2H-purin-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC(C3CCCC3)C2C1 |
| Np Classifier Class | Purine nucleos(t)ides |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5nc=O)[nH]c6N |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Purine nucleosides |
| Scaffold Graph Node Level | OC1NCC2NCN(C3CCCO3)C2N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P25099, P30543, P47745, P29274 |
| Iupac Name | 6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Nucleosides, nucleotides, and analogues |
| Xlogp | -3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H13N5O5 |
| Scaffold Graph Node Bond Level | O=c1nc2c(c[nH]1)ncn2C1CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIKUYHXYGGJMLM-UUOKFMHZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.179 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.521 |
| Synonyms | crotonoside, isoguanoriboside |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC, c=O, cN, c[nH]c, cn(c)C, cnc |
| Compound Name | Isoguanosine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 283.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.092 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 283.24 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.9466128000000003 |
| Inchi | InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 |
| Smiles | C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Nucleosides |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all