1-(dimethylamino)propan-2-ol; 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione; 4-acetamidobenzoic acid; 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 110689
• Molecular Formular: C34H47N11O13
• Molecular Mass: 817.80288
• Monoisotopic Mass: 817.33548062
• SMILES: CC(O)CN(C)C.CC(=O)Nc1ccc(cc1)C(=O)O.Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O.OCC1OC(C(O)C1O)n1cnc2c1nc[nH]c2=O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)O.CC(CN(C)C)O.OCC1OC(C(C1O)O)n1cnc2c1nc[nH]c2=O.[N-]=[N+]=NC1CC(OC1CO)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H13N5O4.C10H12N4O5.C9H9NO3.C5H13NO/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-5(7)4-6(2)3/h3,6-8,16H,2,4H2,1H3,(H,12,17,18);2-4,6-7,10,15-17H,1H2,(H,11,12,18);2-5H,1H3,(H,10,11)(H,12,13);5,7H,4H2,1-3H3
• InChIKey: ZYFBVWRXQXYZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)propan-2-ol; 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione; 4-acetamidobenzoic acid; 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 4-acetamidobenzoic acid; 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one; @zidovudine; dimepranol
• Synonyms: β-DIMETHYLAMINOISOPROPYL ALCOHOL

Database IDs

• CAS Number: 108-16-7
• EC Number: 203-556-4
• PubChem SID: 162096162
• PubChem CID: 44135542

CALCULATED PROPERTIES

• Acid pKa: 9.960416
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.39642715
• LogD (pH = 7.4): -0.4136947
• Log P: -0.29870915
• Molar Refractivity: 61.7045 cm^3
• Polarizability: 23.694994 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: UB3150000
• European Hazard Symbols: Corrosive (C)
• Risk Statements: R:10-22-34
• Safety Statements: S:23-26-36-45

DETAILS

MP Biomedicals - 05215938

MP Biomedicals Rare Chemical collection