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

• ChemBase ID: 312791
• Molecular Formular: C10H15N5O6
• Molecular Mass: 301.256
• Monoisotopic Mass: 301.10223323
• SMILES: OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)n1cnc2c(=O)[nH]c(N)nc12.O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O.O
• InChI: InChI=1S/C10H13N5O5.H2O/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);1H2/t3-,5-,6-,9-;/m1./s1
• InChIKey: YCHNAJLCEKPFHB-GWTDSMLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one hydrate
• IUPAC Traditional name: guanosine hydrate
• Synonyms: Guanosine Hydrate

Database IDs

• CAS Number: 1143525-19-2

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

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Hydrate