Purine
PubChem CID: 1044
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| Compound Synonyms | Purine, 7H-Purine, 120-73-0, 9H-Purine, 1H-Purine, Isopurine, 149297-77-8, beta-Purine, 7H-Imidazo(4,5-d)pyrimidine, Imidazo(4,5-d)pyrimidine, 9H-Purine (VAN), 3,5,7-TRIAZAINDOLE, NSC 753, Purine base, 7H-Purine (9CI), 6H-Imidazo(4,5-d)pyrimidine, 3H-purine, X 128, 1H-Purine (9CI), purine-ring, W60KTZ3IZY, .beta.-Purine, EINECS 204-421-2, MFCD00079221, 3H-Imidazo(4,5-d)pyrimidine, 6H-Imidazo[4,5-d]pyrimidine, 7H-Imidazo[4,5-d]pyrimidine, 51953-03-8, CHEBI:17258, AI3-50208, NSC-753, 1H-PURINE [MI], NSC753, DTXSID5074470, CHEBI:35586, CHEBI:35589, Imidazo[4,5-d]pyrimidine, purin, UNII-W60KTZ3IZY, 3,7-Triazaindole, 9~{H}-purine, Purine, 98%, bmse000454, SCHEMBL3157, {Imidazo[4,5-d]pyrimidine}, CHEMBL302239, DTXCID1033539, SCHEMBL16858279, CHEBI:35584, CHEBI:35588, {6H-Imidazo[4,5-d]pyrimidine}, WLN: T56 BM DN FN HNJ, {7H-Imidazo[4,} 5-d]pyrimidine, MFCD00005563, s6359, AKOS006223506, AKOS015913555, AB03029, CS-W008627, FI34476, Purine, puriss., >=98.5% (HPLC), AS-12907, HY-34431, SY064527, DB-049810, DB-264103, DB-264251, NS00014911, F87042, AC-907/25014050, Q188261, 1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21, Z1203730725, 204-421-2, WUT |
|---|---|
| Topological Polar Surface Area | 54.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Description | A purine is a heterocyclic aromatic organic compound, consisting of a pyrimidine ring fused to an imidazole ring. Purines, including substituted purines and their tautomers, are the most widely distributed kind of nitrogen-containing heterocycle in nature. Purine is found in many foods, some of which are triticale, chickpea, japanese persimmon, and wild carrot. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P06737, P00491 |
| Uniprot Id | P06737, P00491, P42356 |
| Iupac Name | 7H-purine |
| Prediction Hob | 1.0 |
| Class | Imidazopyrimidines |
| Xlogp | -0.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Purines and purine derivatives |
| Molecular Formula | C5H4N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDCGOANMDULRCW-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | 0.217 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.023 |
| Synonyms | {6H-imidazo[4,5-D]pyrimidine}, {7H-imidazo[4,} 5-D]pyrimidine, {Imidazo[4,5-D]pyrimidine}, 1H-Purine, 1H-Purine (9CI), 3,5,7-Triazaindole, 3H-purine, 6H-Imidazo(4,5-d)pyrimidine, 6H-Imidazo[4,5-D]pyrimidine, 7H-Imidazo(4,5-d)pyrimidine, 7H-Purine, 9H-Purine, 9H-Purine (VAN), beta-Purine, Caffedrine, Dasin, Dexitac, Diurex, Durvitan, Imidazo(4,5-D)pyrimidine, Isopurine, Phensal, Propoxyphene compound 65, Purine base, Purine-ring, 6H-imidazo[4,5-D]Pyrimidine, 7-Methyltheophylline, 7H-imidazo(4,5-D)Pyrimidine, Caffein, Cafipel, Coffeine, imidazo(4,5-D)Pyrimidine, Koffein, Mateina, Methyltheobromine, {6h-imidazo[4,5-D]pyrimidine}, {7h-imidazo[4,} 5-D]pyrimidine |
| Substituent Name | Purine, Pyrimidine, Heteroaromatic compound, Imidazole, Azole, Azacycle, Hydrocarbon derivative, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Compound Name | Purine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 120.044 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.044 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 120.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.387713 |
| Inchi | InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) |
| Smiles | C1=C2C(=NC=N1)N=CN2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Purines and purine derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all