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CAS 161848-60-8 5-BROMOURIDINE 5′-TRIPHOSPHATE SODIUM molecular structure lightbox
CAS RN: 161848-60-8

5-BROMOURIDINE 5′-TRIPHOSPHATE SODIUM

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161848-60-8 / 5-BROMOURIDINE 5′-TRIPHOSPHATE SODIUM

Standard CAS: 161848-60-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
161848-60-8
Multi CAS
No
Molecular Formula
C9H14BrN2NaO15P3
Molecular Weight
586.030000
Exact Mass
584.868810
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Br.[Na]
InChI
InChI=1S/C9H14BrN2O15P3.Na/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19;/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19);/t4-,5-,6-,8-;/m1./s1
InChIKey
AQAYOSVTWCFXNA-HCXTZZCQSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
7
Molar refractivity
100.52
TPSA
264.37

LogP / Solubility

WLOGP
-2.12
MLOGP
-1.82
XLogP3
-2.12
Consensus LogP
-2.02
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-7.8

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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