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CAS 1264-45-5 methylmalonyl-coenzyme A molecular structure lightbox
CAS RN: 1264-45-5

methylmalonyl-coenzyme A

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Batchno.20260220 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1264-45-5
  • Purity/Analytical Methods: >99.0%
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1264-45-5 / 3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid

Standard CAS: 1264-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1264-45-5
Multi CAS
No
Molecular Formula
C25H40N7O19P3S
Molecular Weight
867.600000
Exact Mass
867.131254
SMILES
CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
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-FBMOWMAESA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
9
Fraction Csp3
0.64
Rotatable bonds
21
H-bond acceptors
20
H-bond donors
10
Molar refractivity
183.9
TPSA
400.93

LogP / Solubility

WLOGP
-1.61
MLOGP
-1.34
XLogP3
-5.4
Consensus LogP
-2.78
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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