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CAS 249503-25-1 3,4-Pyrrolidinediol, 2-(4-amino-5H-pyrrolo3,2-dpyrimidin-7-yl)-5-(hydroxymethyl)-, (2S,3S,4R,5R)- molecular structure lightbox
CAS RN: 249503-25-1

3,4-Pyrrolidinediol, 2-(4-amino-5H-pyrrolo3,2-dpyrimidin-7-yl)-5-(hydroxymethyl)-, (2S,3S,4R,5R)-

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  • Product code: starshine_CAS249503-25-1
  • Purity/Analytical Methods: >99.0%
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249503-25-1 / (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

Standard CAS: 249503-25-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
249503-25-1
Multi CAS
No
Molecular Formula
C11H15N5O3
Molecular Weight
265.270000
Exact Mass
265.117489
SMILES
C1=C(C2=C(N1)C(=NC=N2)N)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O
InChI
InChI=1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/t5-,7+,9-,10+/m1/s1
InChIKey
AMFDITJFBUXZQN-KUBHLMPHSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
6
Molar refractivity
67.07
TPSA
140.31

LogP / Solubility

WLOGP
-1.73
MLOGP
-1.52
XLogP3
-2.1
Consensus LogP
-1.78
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.19
Class (SILICOS-IT)
Very 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)
-5.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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