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CAS 98179-10-3 THYMIDINE 5′-MONOPHOSPHATE P-NITROPHENYL ESTER SODIUM SALT molecular structure lightbox
CAS RN: 98179-10-3

THYMIDINE 5′-MONOPHOSPHATE P-NITROPHENYL ESTER SODIUM SALT

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250824 25mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS98179-10-3
  • Purity/Analytical Methods: >99.0%
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98179-10-3 / sodium [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-nitrophenyl) phosphate

Standard CAS: 98179-10-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98179-10-3
Multi CAS
Yes
Molecular Formula
C16H17N3NAO10P
Molecular Weight
465.280000
Exact Mass
465.054925
InChI
InChI=1S/C16H18N3O10P.Na/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24;/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22);/q;+1/p-1/t12-,13+,14+;/m0./s1
InChIKey
SAOVUDQFCPCFIV-SOIKFHLCSA-M

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
2
Molar refractivity
97.88
TPSA
186.05

LogP / Solubility

WLOGP
-3.03
MLOGP
-2.63
XLogP3
-3.03
Consensus LogP
-2.9
Log S (ESOL)
-0.64
Class (ESOL)
Very soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.01
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.71

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
4.5

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