Trifluoroacetonyl Coenzyme A|{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}carbamoyl)et...

General Information

Structure

Molecular Formula

C₂₄H₃₇F₃N₇O₁₇P₃S

Molecular Mass

877.5687726

Exact Mass

877.11315831

Charge

InChI

InChI=1S/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t12-,16+,17-,18-,22+/m0/s1

InChIKey

XDIQTPZOIIYCTR-DBXDFDKESA-N

Canonic Smiles

O=C(NCCSCC(=O)C(F)(F)F)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

Isomeric Smiles

CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F

Calculated Properties

JChem

Acid pKa

0.8136794

H Acceptors

H Donor

LogD (pH = 5.5)

-9.324518

LogD (pH = 7.4)

-10.968539

Log P

-5.8002057

Molar Refractivity

178.1847

Polarizability

70.2072

Polar Surface Area

363.63

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

0.21

LOG S

-2.32

Solubility (Water)

4.21e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Trifluoroacetonyl Coenzyme A

IUPAC name

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

IUPAC Traditional name

@trifluoroacetonyl coenzyme A

Names and Identifiers

Registration numbers

PubChem SID

46506152160965192

PubChem CID

46936270

Registration numbers

Properties

No Data Available

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