CAS RN: 115899-39-3
ap-dCTP
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250226 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS115899-39-3
- Purity/Analytical Methods: >99.0%
115899-39-3 / [[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
ap-dCTP | 5-Propargylamino-dCTP | Cytidine 5'-(tetrahydrogen triphosphate), 5-(3-amino-1-propyn-1-yl)-2'-deoxy-
Basic Information
CAS
115899-39-3
Multi CAS
Yes
Molecular Formula
C12H19N4O13P3
Molecular Weight
520.220000
Exact Mass
520.016148
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C#CCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C12H19N4O13P3/c13-3-1-2-7-5-16(12(18)15-11(7)14)10-4-8(17)9(27-10)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h5,8-10,17H,3-4,6,13H2,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t8-,9+,10+/m0/s1
InChIKey
LVTQIVFSMGDIPF-IVZWLZJFSA-N
Synonyms
ap-dCTP
5-Propargylamino-dCTP
Cytidine 5'-(tetrahydrogen triphosphate), 5-(3-amino-1-propyn-1-yl)-2'-deoxy-
[[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
5-Propargylamino dCTP
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
7
Molar refractivity
103.19
TPSA
276.21
LogP / Solubility
WLOGP
-1.87
MLOGP
-1.61
XLogP3
-8.5
Consensus LogP
-3.99
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-7.22
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
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