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CAS 158227-81-7 D-Ribitol, 1-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-, (1S)- molecular structure lightbox
CAS RN: 158227-81-7

D-Ribitol, 1-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-, (1S)-

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260413 100mg In stock Shanghai Inquiry
Batchno.20250222 250mg In stock Shanghai Inquiry
Batchno.20260309 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS158227-81-7
  • Purity/Analytical Methods: >99.0%
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158227-81-7 / (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Standard CAS: 158227-81-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158227-81-7
Multi CAS
No
Molecular Formula
C11H14N4O4
Molecular Weight
266.250000
Exact Mass
266.101505
SMILES
C1=C(N2C(=C1)C(=NC=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H14N4O4/c12-11-6-2-1-5(15(6)14-4-13-11)10-9(18)8(17)7(3-16)19-10/h1-2,4,7-10,16-18H,3H2,(H2,12,13,14)/t7-,8-,9-,10+/m1/s1
InChIKey
IGZFWIAREXANMY-KYXWUPHJSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
64.11
TPSA
126.13

LogP / Solubility

WLOGP
-1.53
MLOGP
-1.34
XLogP3
-1.7
Consensus LogP
-1.52
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.64
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.36
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)
-5.43

Drug-likeness / Medicinal Chemistry

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

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