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CAS 22003-12-9 5-methyldeoxycytidine triphosphate molecular structure lightbox
CAS RN: 22003-12-9

5-methyldeoxycytidine triphosphate

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  • Product code: starshine_CAS22003-12-9
  • Purity/Analytical Methods: >99.0%
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22003-12-9 / [[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Standard CAS: 22003-12-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22003-12-9
Multi CAS
No
Molecular Formula
C10H18N3O13P3
Molecular Weight
481.180000
Exact Mass
481.005249
SMILES
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKey
NGYHUCPPLJOZIX-XLPZGREQSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
6
Molar refractivity
92
TPSA
250.19

LogP / Solubility

WLOGP
-0.87
MLOGP
-0.74
XLogP3
-5.1
Consensus LogP
-2.24
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble

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)
-6.28

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
5

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