2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

• ChemBase ID: 106976
• Molecular Formular: C10H13N5O4
• Molecular Mass: 267.24132
• Monoisotopic Mass: 267.09675392
• SMILES: Nc1nc(=O)c2c([nH]1)n(cn2)[C@H]1C[C@H](O)[C@@H](CO)O1
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
• InChIKey: YKBGVTZYEHREMT-KVQBGUIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one
• IUPAC Traditional name: deoxyguanosine
• Synonyms: Deoxyguanosine; DESOXYGUANOSINE

Database IDs

• CAS Number: 961-07-9
• PubChem SID: 162093188
• PubChem CID: 187790; 638
• CHEBI ID: 17172
• CHEMBL: 68908
• Chemspider ID: 163230
• MeSH Name: Deoxyguanosine
• Wikipedia Title: Deoxyguanosine

CALCULATED PROPERTIES

• Acid pKa: 7.983698
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.2899845
• LogD (pH = 7.4): -1.3831745
• Log P: -1.2879694
• Molar Refractivity: 62.677 cm^3
• Polarizability: 23.806986 Å^3
• Polar Surface Area: 134.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202109

MP Biomedicals Rare Chemical collection