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CAS 180587-75-1 (R)-9-[2-(DIETHYLPHOSPHONOMETHOXY)PROPYL] ADENINE molecular structure lightbox
CAS RN: 180587-75-1

(R)-9-[2-(DIETHYLPHOSPHONOMETHOXY)PROPYL] ADENINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250409 2mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS180587-75-1
  • Purity/Analytical Methods: >99.0%
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180587-75-1 / 9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-6-amine

Standard CAS: 180587-75-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180587-75-1
Multi CAS
No
Molecular Formula
C13H22N5O4P
Molecular Weight
343.320000
Exact Mass
343.140941
SMILES
CCOP(=O)(CO[C@H](C)CN1C=NC2=C(N=CN=C21)N)OCC
InChI
InChI=1S/C13H22N5O4P/c1-4-21-23(19,22-5-2)9-20-10(3)6-18-8-17-11-12(14)15-7-16-13(11)18/h7-8,10H,4-6,9H2,1-3H3,(H2,14,15,16)/t10-/m1/s1
InChIKey
GCOFRXOOFANVPB-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
1
Molar refractivity
86.01
TPSA
114.38

LogP / Solubility

WLOGP
2.04
MLOGP
1.81
XLogP3
0.2
Consensus LogP
1.35
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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