2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-6,7,8,9-tetrahydro-3H-purin-6-one

• ChemBase ID: 112641
• Molecular Formular: C10H13N5O5S
• Molecular Mass: 315.30572
• Monoisotopic Mass: 315.06373954
• SMILES: Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=S)[nH]2
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(=S)[nH]c2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)
• InChIKey: KZELNMSPWPFAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-6,7,8,9-tetrahydro-3H-purin-6-one
• IUPAC Traditional name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-3,7-dihydropurin-6-one
• Synonyms: 8-MERCAPTOGUANOSINE

Database IDs

• CAS Number: 26001-38-7
• PubChem SID: 162097386
• PubChem CID: 3770994

CALCULATED PROPERTIES

• Acid pKa: 8.743646
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -2.4904716
• LogD (pH = 7.4): -2.503567
• Log P: -2.4854496
• Molar Refractivity: 82.195 cm^3
• Polarizability: 28.307858 Å^3
• Polar Surface Area: 152.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05225101

MP Biomedicals Rare Chemical collection