{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(3-nitropropyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxo...

General Information

Structure

Molecular Formula

C₂₂H₃₇N₈O₁₈P₃

Molecular Mass

794.493263

Exact Mass

794.14386627

Charge

InChI

InChI=1S/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15+,16-,17-,21+/m0/s1

InChIKey

PUGKTLRHGHIDCJ-MHLKFSCXSA-N

Canonic Smiles

O=C(NCCC[N+](=O)[O-])CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O

Isomeric Smiles

CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1cnc2c1ncnc2N)[C@@H](O)C(=O)NCCC(=O)NCCC[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

0.8136794

H Acceptors

H Donor

LogD (pH = 5.5)

-10.838228

LogD (pH = 7.4)

-12.534398

Log P

-7.313209

Molar Refractivity

165.7493

Polarizability

65.81262

Polar Surface Area

392.38

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.71

LOG S

-2.32

Solubility (Water)

3.79e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(3-nitropropyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Synonyms

Nitromethyldethia Coenzyme A

IUPAC Traditional name

@nitromethyldethia coenzyme A

Names and Identifiers

Registration numbers

PubChem SID

46507227160967280

PubChem CID

46936927

Registration numbers

Properties