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CAS 104809-02-1 METHYLMALONYL COENZYME A LITHIUM molecular structure lightbox
CAS RN: 104809-02-1

METHYLMALONYL COENZYME A LITHIUM

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  • Product code: starshine_CAS104809-02-1
  • Purity/Analytical Methods: >99.0%
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104809-02-1 / (2S)-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

(S)-Methylmalonyl-CoA | (2S)-Methylmalonyl-CoA | D-methylmalonyl-CoA

Standard CAS: 104809-02-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104809-02-1
Multi CAS
Yes
Molecular Formula
C25H40N7O19P3S
Molecular Weight
867.600000
Exact Mass
867.131254
SMILES
C[C@@H](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.4Li.H2O/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);;;;;1H2/q;4*+1;/p-4/t12?,13-,16-,17-,18+,22-;;;;;/m1...../s1
InChIKey
ANDKBBZIPFWODN-WLVKLPLXSA-J
Synonyms
(S)-Methylmalonyl-CoA (2S)-Methylmalonyl-CoA D-methylmalonyl-CoA CHEBI:15466 (S)-2-Methyl-3-oxopropanoyl-CoA

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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