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CAS 1797131-64-6 Acyclovir N-Methylene Dimer molecular structure lightbox
CAS RN: 1797131-64-6

Acyclovir N-Methylene Dimer

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250131 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1797131-64-6
  • Purity/Analytical Methods: >99.0%
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1797131-64-6 / 9-(2-hydroxyethoxymethyl)-2-[[[9-(2-hydroxyethoxymethyl)-6-oxo-1H-purin-2-yl]amino]methylamino]-1H-purin-6-one

Standard CAS: 1797131-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1797131-64-6
Multi CAS
No
Molecular Formula
C17H22N10O6
Molecular Weight
462.400000
Exact Mass
462.172378
SMILES
C1=NC2=C(N1COCCO)N=C(NC2=O)NCNC3=NC4=C(C(=O)N3)N=CN4COCCO
InChI
InChI=1S/C17H22N10O6/c28-1-3-32-8-26-6-20-10-12(26)22-16(24-14(10)30)18-5-19-17-23-13-11(15(31)25-17)21-7-27(13)9-33-4-2-29/h6-7,28-29H,1-5,8-9H2,(H2,18,22,24,30)(H2,19,23,25,31)
InChIKey
DHOYYKLYLLHMRJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
12
H-bond acceptors
14
H-bond donors
6
Molar refractivity
114.49
TPSA
210.12

LogP / Solubility

WLOGP
-2.03
MLOGP
-1.76
XLogP3
-3.2
Consensus LogP
-2.33
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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