2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-ol

• ChemBase ID: 104178
• Molecular Formular: C10H13N5O3
• Molecular Mass: 251.24192
• Monoisotopic Mass: 251.1018393
• SMILES: Nc1ncnc2c1ncn2C1OC(CO)CC1O
• Canonical SMILES: OCC1CC(C(O1)n1cnc2c1ncnc2N)O
• InChI: InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)
• InChIKey: OFEZSBMBBKLLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
• IUPAC Traditional name: 3deoxyadenosine
• Synonyms: 3'-Deoxyadenosine; CORDYCEPIN

Database IDs

• CAS Number: 73-03-0
• EC Number: 200-791-4
• PubChem SID: 162091422
• PubChem CID: 248010

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.5466892
• LogD (pH = 7.4): -1.4028795
• Log P: -1.4006692
• Molar Refractivity: 62.0985 cm^3
• Polarizability: 23.860285 Å^3
• Polar Surface Area: 119.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.527495
• H Acceptors: 7
• H Donor: 3

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate
• RTECS: AU7358610

DETAILS

MP Biomedicals - 02154995

(3'-Deoxyadenosine) From Cordyceps militaris Crystalline