2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6,7,8,9-tetrahydro-1H-purin-6-one

• ChemBase ID: 102916
• Molecular Formular: C11H17N5O5
• Molecular Mass: 299.28318
• Monoisotopic Mass: 299.12296867
• SMILES: CN1CN(C2OC(CO)C(O)C2O)c2c1c(=O)[nH]c(N)n2
• Canonical SMILES: OCC1OC(C(C1O)O)N1CN(c2c1nc(N)[nH]c2=O)C
• InChI: InChI=1S/C11H17N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h4,6-7,10,17-19H,2-3H2,1H3,(H3,12,13,14,20)
• InChIKey: ZBDDPUHBOFHFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6,7,8,9-tetrahydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
• Synonyms: 7-METHYLGUANOSINE

Database IDs

• CAS Number: 20244-86-4
• PubChem SID: 162090772
• PubChem CID: 358309

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.092342
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -2.4265606
• LogD (pH = 7.4): -2.3850977
• Log P: -2.3844619
• Molar Refractivity: 79.3881 cm^3
• Polarizability: 26.750381 Å^3
• Polar Surface Area: 143.88 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate

Product Information

• Purity: ~90%

DETAILS

MP Biomedicals - 02105509

Crystalline
Purity: ~90%