![CAS 36707-00-3 4-Amino-5,6,7,8-tetrahydro-5-oxo-8-(β-D-ribofuranosyl)pyrido[2,3-d]pyrimidine-6-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/36707-00-3.gif)
CAS RN: 36707-00-3
4-Amino-5,6,7,8-tetrahydro-5-oxo-8-(β-D-ribofuranosyl)pyrido[2,3-d]pyrimidine-6-carboxamide
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS36707-00-3
- Purity/Analytical Methods: >99.0%
36707-00-3 / 4-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
Basic Information
CAS
36707-00-3
Multi CAS
Yes
Molecular Formula
C13H15N5O6
Molecular Weight
337.290000
Exact Mass
337.102233
InChI
InChI=1S/C13H15N5O6/c14-10-6-7(20)4(11(15)23)1-18(12(6)17-3-16-10)13-9(22)8(21)5(2-19)24-13/h1,3,5,8-9,13,19,21-22H,2H2,(H2,15,23)(H2,14,16,17)/t5-,8-,9-,13-/m1/s1
InChIKey
SPBWHPXCWJLQRU-FITJORAGSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
5
Molar refractivity
79.74
TPSA
186.81
LogP / Solubility
WLOGP
-2.92
MLOGP
-2.55
XLogP3
-1.9
Consensus LogP
-2.46
Log S (ESOL)
-0.2
Class (ESOL)
Very soluble
Log S (Ali)
-0.22
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.21
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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