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

General Information

Structure

Molecular Formula

C₂₅H₄₂N₇O₁₈P₃S

Molecular Mass

853.623363

Exact Mass

853.15198843

Charge

InChI

InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18-,19+,20-,24-/m1/s1

InChIKey

QHHKKMYHDBRONY-XQUJUNONSA-N

Canonic Smiles

C[C@H](CC(=O)SCCNC(=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)O

Isomeric Smiles

C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(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

Calculated Properties

JChem

Acid pKa

0.8136794

H Acceptors

H Donor

LogD (pH = 5.5)

-10.663183

LogD (pH = 7.4)

-12.307203

Log P

-7.138871

Molar Refractivity

183.0284

Polarizability

73.04938

Polar Surface Area

383.86

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.62

LOG S

-2.32

Solubility (Water)

4.07e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

@3-hydroxybutyryl-coenzyme A

Synonyms

3-Hydroxybutyryl-Coenzyme A

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem SID

16096671346509071

PubChem CID

46936728

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available