2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 102499
• Molecular Formular: C10H13N5O5
• Molecular Mass: 283.24072
• Monoisotopic Mass: 283.09166854
• SMILES: Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)
• InChIKey: NYHBQMYGNKIUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: guanosine, dihydrate
• Synonyms: 9-(β-D-Ribofuranosyl)guanine; Guanine-9-β-D-ribofuranoside; GUANOSINE; 9-β-D-ARABINOFURANOSYLGUANINE

Database IDs

• CAS Number: 118-00-3; 38819-10-2
• EC Number: 204-227-8
• PubChem SID: 162088445
• PubChem CID: 765

CALCULATED PROPERTIES

• Acid pKa: 10.155725
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -2.7063062
• LogD (pH = 7.4): -2.7068908
• Log P: -2.7062182
• Molar Refractivity: 64.6211 cm^3
• Polarizability: 24.328236 Å^3
• Polar Surface Area: 155.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250°C

Safety Information

• Storage Condition: 0°C, Desiccate; Room Temperature (15-30°C)
• RTECS: MF8301000; MF8750000

DETAILS

MP Biomedicals - 02101907

Crystalline