CAS 6008-91-9|Methacrylyl-CoA|methacrylyl-CoA|{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}ca...

General Information

Structure

Molecular Formula

C₂₅H₄₀N₇O₁₇P₃S

Molecular Mass

835.608083

Exact Mass

835.14142375

Charge

InChI

InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1

InChIKey

NPALUEYCDZWBOV-NDZSKPAWSA-N

Canonic Smiles

O=C(NCCSC(=O)C(=C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O

Isomeric Smiles

O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(OP(=O)(OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=C)C)O)O)O[C@H]1n1c2ncnc(N)c2nc1

Calculated Properties

JChem

LogD (pH = 7.4)

-10.77

LogD (pH = 5.5)

-9.50

Log P

-4.75

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

0.83

Polar Surface Area

363.63

Polarizability

75.49

Molar Refractivity

181.21

LOG S

-0.22

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Methacrylyl-CoAMethylacrylyl-CoAMethacrylyl-CoAmethacrylyl-CoAS-methacryloyl-coenzyme-AS-methacryloyl-CoAMethacrylyl-coenzyme A2-Methylprop-2-enoyl-CoA

IUPAC Traditional name

methacrylyl-CoA methacrylyl-coa

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem CID

877165390

Wikipedia Title

Methacrylyl-CoA

MeSH Name

methacrylyl-coenzyme+A

CAS Number

6008-91-9

PubChem SID

1622226058144463