CAS 4002-09-9|3-acetyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl...

General Information

Structure

Molecular Formula

C₂₂H₂₇N₅O₁₅P₂

Molecular Mass

663.421802

Exact Mass

663.09788845

Charge

InChI

InChI=1S/C22H27N5O15P2/c1-10(28)11-3-2-4-26(5-11)21-17(31)15(29)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(30)18(32)22(41-13)27-9-25-14-19(27)23-8-24-20(14)33/h2-5,8-9,12-13,15-18,21-22,29-32H,6-7H2,1H3,(H2-,23,24,33,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1

InChIKey

OFZRVBGRUHGJOH-RBEMOOQDSA-N

Canonic Smiles

O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2[nH]cnc3=O)O)[O-])O[C@H]([C@@H]1O)[n+]1cccc(c1)C(=O)C

Isomeric Smiles

CC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[nH]cnc3=O)[C@@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

2.6786666

H Acceptors

H Donor

LogD (pH = 5.5)

-10.224571

LogD (pH = 7.4)

-11.100082

Log P

-8.027647

Molar Refractivity

139.9024

Polarizability

55.820568

Polar Surface Area

284.73

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-acetyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium

IUPAC Traditional name

3-acetyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium

Synonyms

3-ACETYLPYRIDINE-DEAMINO-NAD3-Acetylpyridine-hypoxanthine dinucleotide

Names and Identifiers

Registration numbers

CAS Number

4002-09-9

PubChem SID

162088586

PubChem CID

71299659

Registration numbers

Properties