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CAS 751-21-3 S-(2-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) 3-phenylprop-2-enethioate molecular structure lightbox
CAS RN: 751-21-3

S-(2-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) 3-phenylprop-2-enethioate

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  • Product code: starshine_CAS751-21-3
  • Purity/Analytical Methods: >99.0%
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751-21-3 / S-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] (E)-3-phenylprop-2-enethioate

Standard CAS: 751-21-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
751-21-3
Multi CAS
Yes
Molecular Formula
C21H25N4O6PS
Molecular Weight
492.500000
Exact Mass
492.123243
InChI
InChI=1S/C21H25N4O6PS/c1-15(25(14-26)13-18-12-23-16(2)24-21(18)22)19(10-11-31-32(28,29)30)33-20(27)9-8-17-6-4-3-5-7-17/h3-9,12,14H,10-11,13H2,1-2H3,(H2,22,23,24)(H2,28,29,30)/b9-8+,19-15+
InChIKey
LHNAQHBDWJZZKV-AUKAFYEZSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
3
Molar refractivity
126.18
TPSA
155.94

LogP / Solubility

WLOGP
3.03
MLOGP
2.7
XLogP3
0.9
Consensus LogP
2.21
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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