CAS RN: 13191-15-6
Ara-C triphosphate
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250904 | Contact us | Confirm by inquiry | Inquiry |
- Product code: starshine_CAS13191-15-6
- Purity/Analytical Methods: >99.0%
13191-15-6 / [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Basic Information
CAS
13191-15-6
Multi CAS
No
Molecular Formula
C9H16N3O14P3
Molecular Weight
483.160000
Exact Mass
482.984513
SMILES
C1=CN(C(=O)N=C1N)[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/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
InChIKey
PCDQPRRSZKQHHS-CCXZUQQUSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
7
Molar refractivity
88.65
TPSA
270.42
LogP / Solubility
WLOGP
-2.21
MLOGP
-1.91
XLogP3
-5.6
Consensus LogP
-3.24
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
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)
-7.24
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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