(2R)-3-[(2-{3-[(2S)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamid...

General Information

Structure

Molecular Formula

C₂₅H₄₀N₇O₁₉P₃S

Molecular Mass

867.606883

Exact Mass

867.13125299

Charge

InChI

InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16-,17+,18-,22-/m1/s1

InChIKey

MZFOKIKEPGUZEN-MVQIFZLOSA-N

Canonic Smiles

O=C(NCCSC(=O)[C@@H](C(=O)O)C)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

C[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](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)n1cnc2c1ncnc2N

Calculated Properties

JChem

Acid pKa

0.81325567

H Acceptors

H Donor

LogD (pH = 5.5)

-11.613458

LogD (pH = 7.4)

-14.877151

Log P

-6.544467

Molar Refractivity

183.1266

Polarizability

73.07767

Polar Surface Area

400.93

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.6

LOG S

-2.39

Solubility (Water)

3.57e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2R)-3-[(2-{3-[(2S)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid

IUPAC Traditional name

@methylmalonyl-coenzyme A

Synonyms

Methylmalonyl-Coenzyme A

Names and Identifiers

Registration numbers

PubChem CID

46936873

PubChem SID

46507986160967110

Registration numbers

Properties