CAS 119785-99-8|4-Hydroxycinnamoyl-CoA|p-Coumaroyl-CoA|Coumaroyl-CoA|4-Coumaroyl-CoA|{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl...

General Information

Structure

Molecular Formula

C₃₀H₄₂N₇O₁₈P₃S

Molecular Mass

913.676863

Exact Mass

913.15198843

Charge

InChI

InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)

InChIKey

DMZOKBALNZWDKI-UHFFFAOYSA-N

Canonic Smiles

O=C(NCCSC(=O)/C=C/c1ccc(cc1)O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O

Isomeric Smiles

CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(cc1)O)O

Calculated Properties

JChem

Acid pKa

0.82524794

H Acceptors

H Donor

LogD (pH = 5.5)

-8.238248

LogD (pH = 7.4)

-9.858531

Log P

-3.6381745

Molar Refractivity

204.6051

Polarizability

80.41066

Polar Surface Area

383.86

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Hydroxycinnamoyl-CoAp-Coumaroyl-CoA4-Coumaroyl-CoACoumaroyl-CoA

IUPAC Traditional name

Coumaroyl-CoA

IUPAC name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]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 CID

CAS Number

Wikipedia Title

PubChem SID

Registration numbers

Properties