CAS RN: 101515-08-6
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3 package records1 with current stock3 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260318 | 200μl | Out of stock | 5-7 business days | Inquiry |
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251022 | 100μl | Out of stock | 5-7 business days | Inquiry |
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| Batchno.20260118 | Contact us | Confirm by inquiry | Inquiry |
- Product code: starshine_CAS101515-08-6
- Purity/Analytical Methods: >99.0%
101515-08-6 / [[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SCHEMBL20906733 | [[(2R,3S,5R)-5-(2-amino-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate | 5' Triphosphate 7-Deaza-2'-deoxyguanosine
Basic Information
CAS
101515-08-6
Multi CAS
Yes
Molecular Formula
C11H17N4O13P3
Molecular Weight
506.190000
Exact Mass
506.000498
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C11H17N4O13P3/c12-11-13-9-5(10(17)14-11)1-2-15(9)8-3-6(16)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,6-8,16H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,13,14,17)/t6-,7+,8+/m0/s1
InChIKey
DLLXAZJTLIUPAI-XLPZGREQSA-N
Synonyms
SCHEMBL20906733
[[(2R,3S,5R)-5-(2-amino-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
5' Triphosphate 7-Deaza-2'-deoxyguanosine
7-Deaza-2'-deoxyguanosine 5'-triphosphate
7-Deaza-2'-deoxy-guanosine-5'-triphosphate
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
7
Molar refractivity
99.12
TPSA
265.98
LogP / Solubility
WLOGP
-0.7
MLOGP
-0.58
XLogP3
-5.3
Consensus LogP
-2.19
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-6.31
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
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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