{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phos...

General Information

Structure

Molecular Formula

C₂₉H₄₂N₇O₁₈P₃S

Molecular Mass

901.666163

Exact Mass

901.15198843

Charge

InChI

InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t19-,22+,23-,24-,28+/m0/s1

InChIKey

ZQLMPRRTUJBILA-LDPGJOAVSA-N

Canonic Smiles

O=C(NCCSCC(=O)c1ccc(cc1)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)NCCSCC(=O)c1ccc(O)cc1

Calculated Properties

JChem

Acid pKa

0.81367934

H Acceptors

H Donor

LogD (pH = 5.5)

-9.338248

LogD (pH = 7.4)

-11.14057

Log P

-5.8114867

Molar Refractivity

199.4214

Polarizability

78.738945

Polar Surface Area

383.86

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.06

LOG S

-2.44

Solubility (Water)

3.26e+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-3-({2-[(2-{[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

IUPAC Traditional name

@4-hydroxyphenacyl coenzyme A

Synonyms

4-Hydroxyphenacyl Coenzyme A

Names and Identifiers

Registration numbers

PubChem CID

46936729

PubChem SID

46506287160966714

Registration numbers

Properties