{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(4S)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5R)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}ami...

General Information

Structure

Molecular Formula

C₃₃H₅₄N₇O₁₈P₃S₂

Molecular Mass

993.869243

Exact Mass

993.21795981

Charge

InChI

InChI=1S/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H,35,42)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b10-7+/t21-,22+,26-,27+,31+,32-/m1/s1

InChIKey

FZSCZWBRRMHKGK-LPSPEMBXSA-N

Canonic Smiles

CCCCC[C@@H](SCC=O)C/C=C/C(=O)SCCNC(=O)CCN[C@H](C(=O)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

CCCCC[C@H](C/C=C/C(=O)SCCNC(=O)CCN[C@@H](O)C(=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)n1cnc2c(N)ncnc12)SCC=O

Calculated Properties

JChem

Acid pKa

0.8135714

H Acceptors

H Donor

LogD (pH = 5.5)

-5.336124

LogD (pH = 7.4)

-7.308133

Log P

-4.2763586

Molar Refractivity

228.1178

Polarizability

90.1361

Polar Surface Area

380.7

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

1.62

LOG S

-3.27

Solubility (Water)

5.58e-01 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[(4S)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5R)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

IUPAC Traditional name

[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(4S)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5R)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

Synonyms

5-Mercaptoethanol-2-Decenoyl-Coenzyme A

Names and Identifiers

Registration numbers

PubChem SID

16096679346508209

PubChem CID

7078923346936758

Registration numbers

Properties

No Data Available

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