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CAS 1217731-56-0 Abacavir D4 molecular structure lightbox
CAS RN: 1217731-56-0

Abacavir D4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1217731-56-0
  • Purity/Analytical Methods: >99.0%
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1217731-56-0 / [(1S,4R)-4-[2-amino-6-[(2,2,3,3-tetradeuteriocyclopropyl)amino]purin-9-yl]cyclopent-2-en-1-yl]methanol

Standard CAS: 1217731-56-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217731-56-0
Multi CAS
No
Molecular Formula
C14H18N6O
Molecular Weight
290.360000
Exact Mass
290.179316
SMILES
[2H]C1(C(C1([2H])[2H])NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO)[2H]
InChI
InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1/i2D2,3D2
InChIKey
MCGSCOLBFJQGHM-ZOTQTBSBSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
79.75
TPSA
101.88

LogP / Solubility

WLOGP
1.09
MLOGP
0.97
XLogP3
0.9
Consensus LogP
0.99
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4

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