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CAS 130714-47-5 SDZWAG994 molecular structure lightbox
CAS RN: 130714-47-5

SDZWAG994

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250614 10mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS130714-47-5
  • Purity/Analytical Methods: >99.0%
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130714-47-5 / (2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

Standard CAS: 130714-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130714-47-5
Multi CAS
No
Molecular Formula
C17H25N5O4
Molecular Weight
363.400000
Exact Mass
363.190654
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC4CCCCC4)CO)O
InChI
InChI=1S/C17H25N5O4/c1-25-14-13(24)11(7-23)26-17(14)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-2-4-6-10/h8-11,13-14,17,23-24H,2-7H2,1H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1
InChIKey
JAKAFSGZUXCHLF-LSCFUAHRSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
3
Molar refractivity
93.62
TPSA
114.55

LogP / Solubility

WLOGP
0.84
MLOGP
0.76
XLogP3
2
Consensus LogP
1.2
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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