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CAS 327174-86-7 Cytidine 5′-(tetrahydrogen triphosphate), 5-Methyl- molecular structure lightbox
CAS RN: 327174-86-7

Cytidine 5′-(tetrahydrogen triphosphate), 5-Methyl-

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  • Product code: starshine_CAS327174-86-7
  • Purity/Analytical Methods: >99.0%
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327174-86-7 / [[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Standard CAS: 327174-86-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
327174-86-7
Multi CAS
Yes
Molecular Formula
C10H18N3O14P3
Molecular Weight
497.180000
Exact Mass
497.000163
InChI
InChI=1S/C10H18N3O14P3/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
InChIKey
YIJVOACVHQZMKI-JXOAFFINSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
7
Molar refractivity
93.39
TPSA
270.42

LogP / Solubility

WLOGP
-1.9
MLOGP
-1.64
XLogP3
-5.8
Consensus LogP
-3.11
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-7.1

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
5.5

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