{[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase ID: 153531
• Molecular Formular: C10H14N5O7P
• Molecular Mass: 347.221221
• Monoisotopic Mass: 347.06308444
• SMILES: c1nc2c(n1C1CC(C(O1)COP(=O)(O)O)O)[nH]c(nc2=O)N
• Canonical SMILES: OC1CC(OC1COP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)
• InChIKey: LTFMZDNNPPEQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: deoxyguanosine monophosphate
• Synonyms: 5′-Deoxyguanylic acid; dGMP; 2′-Deoxyguanosine 5′-monophosphate

Database IDs

• CAS Number: 902-04-5
• EC Number: 212-988-2
• MDL Number: MFCD00057076
• PubChem SID: 24894313; 162247670
• PubChem CID: 645

CALCULATED PROPERTIES

• Acid pKa: 1.2149158
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -3.8533075
• LogD (pH = 7.4): -5.0308743
• Log P: -2.766776
• Molar Refractivity: 73.5499 cm^3
• Polarizability: 28.379108 Å^3
• Polar Surface Area: 181.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C10H14N5O7P