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CAS 108322-12-9 THYMIDINE-3′,5′-DIPHOSPHATE, DISODIUM SALT molecular structure lightbox
CAS RN: 108322-12-9

THYMIDINE-3′,5′-DIPHOSPHATE, DISODIUM SALT

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Batchno.20250810 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS108322-12-9
  • Purity/Analytical Methods: >99.0%
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108322-12-9 / disodium;[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate

Thymidine 5'-diphosphoric acid trisodium salt | Thymidine5'-(trihydrogen diphosphate), trisodium salt (9CI) | 2'-Deoxythymidine-5'-diphosphate trisodium salt

Standard CAS: 108322-12-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108322-12-9
Multi CAS
Yes
Molecular Formula
C10H13N2Na2O11P2-
Molecular Weight
445.140000
Exact Mass
444.978997
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)([O-])[O-])O.[Na+].[Na+]
InChI
InChI=1S/C10H16N2O11P2.3Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18);;;/q;3*+1/p-3/t6-,7+,8+;;;/m0.../s1
InChIKey
HBYPEEZBYHQLDM-SPSULGLQSA-K
Synonyms
Thymidine 5'-diphosphoric acid trisodium salt Thymidine5'-(trihydrogen diphosphate), trisodium salt (9CI) 2'-Deoxythymidine-5'-diphosphate trisodium salt Sodium ((2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl diphosphate trisodium;[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
2
Molar refractivity
72.84
TPSA
206.1

LogP / Solubility

WLOGP
-9.17
MLOGP
-8.04
XLogP3
-9.17
Consensus LogP
-8.79
Log S (ESOL)
3.41
Class (ESOL)
Highly soluble
Log S (Ali)
3.41
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.34
Class (SILICOS-IT)
Highly 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)
-11.94

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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