CID 790
PubChem CID: 790
Connections displayed (default: 10).
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | O=cnc[nH]cc6[nH]cn5 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Imidazopyrimidines |
| Scaffold Graph Node Level | OC1NCNC2NCNC12 |
| Classyfire Subclass | Purines and purine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47989, P00492, Q14542, P00491 |
| Iupac Name | 3,7-dihydropurin-6-one |
| Prediction Hob | 1.0 |
| Class | Imidazopyrimidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT94 |
| Xlogp | -1.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Purines and purine derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H4N4O |
| Scaffold Graph Node Bond Level | O=c1nc[nH]c2nc[nH]c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDGQSTZJBFJUBT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.093 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | -0.388 |
| Synonyms | 6(1H)-Purinone, 6-Oxopurine, 9H-Purin-6(1H)-one, Hyp, Purin-6(1H)-one, Purine-6-ol, 1,7-Dihydro-6H-purin-6-one, 1,7-Dihydro-6H-purine-6-one, 1H,7H-Hypoxanthine, 3H-Purin-6-ol, 4-Hydroxy-1H-purine, 6-Hydroxy-1H-purine, 6-Hydroxypurine, 7H-Purin-6-ol, 9H-Purin-6-ol, Hypoxanthine enol, Purin-6(3H)-one, Purin-6-ol, Sarcine, Sarkin, Sarkine, hypoxanthine |
| Esol Class | Very soluble |
| Functional Groups | c=O, c[nH]c, cnc |
| Compound Name | CID 790 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.039 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.039 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.11 |
| 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 | -1.4003068 |
| Inchi | InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) |
| Smiles | C1=NC2=C(N1)C(=O)N=CN2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hypoxanthines |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
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