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CAS 1175-34-4 Pseudouridine 5’-Triphosphate molecular structure lightbox
CAS RN: 1175-34-4

Pseudouridine 5’-Triphosphate

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1175-34-4 / [[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Pseudouridine-5'-triphosphate | Pseudouridine 5'-Triphosphate | ((2R,3S,4R,5S)-5-(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate

Standard CAS: 1175-34-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1175-34-4
Multi CAS
Yes
Molecular Formula
C9H15N2O15P3
Molecular Weight
484.140000
Exact Mass
483.968529
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
InChI
InChI=1S/C9H15N2O15P3/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1
InChIKey
VEWJOCYCKIZKKV-GBNDHIKLSA-N
Synonyms
Pseudouridine-5'-triphosphate Pseudouridine 5'-Triphosphate ((2R,3S,4R,5S)-5-(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate 2,4(1H,3H)-Pyrimidinedione, 5-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-beta-D-ribofuranosyl]- [[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
8
Molar refractivity
87.13
TPSA
275.23

LogP / Solubility

WLOGP
-2.43
MLOGP
-2.11
XLogP3
-6.6
Consensus LogP
-3.71
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-7.4

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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