Dephospho Coenzyme A|@dephospho coenzyme A|[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)c...

General Information

Structure

Molecular Formula

C₂₁H₃₅N₇O₁₃P₂S

Molecular Mass

687.554222

Exact Mass

687.14887848

Charge

InChI

InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15+,16-,20+/m0/s1

InChIKey

KDTSHFARGAKYJN-OIODXMIOSA-N

Canonic Smiles

SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)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]1O)n1cnc2c1ncnc2N)[C@@H](O)C(=O)NCCC(=O)NCCS

Calculated Properties

JChem

Acid pKa

1.7918324

H Acceptors

H Donor

LogD (pH = 5.5)

-7.698338

LogD (pH = 7.4)

-8.020261

Log P

-5.907654

Molar Refractivity

151.8673

Polarizability

60.341892

Polar Surface Area

300.03

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.98

LOG S

-2.43

Solubility (Water)

2.56e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

@dephospho coenzyme A

IUPAC name

[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid

Synonyms

Dephospho Coenzyme A

Names and Identifiers

Registration numbers

PubChem CID

46936592

PubChem SID

46504599160966315

Registration numbers

Properties

No Data Available

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