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CAS 1020718-81-3 9-(4-ACETOXY-3-ACETOXYMETHYLBUTYL)-2-AMINO-6-CHLOROPURINE-D4 molecular structure lightbox
CAS RN: 1020718-81-3

9-(4-ACETOXY-3-ACETOXYMETHYLBUTYL)-2-AMINO-6-CHLOROPURINE-D4

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251211 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1020718-81-3
  • Purity/Analytical Methods: >99.0%
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1020718-81-3 / [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)-3,3,4,4-tetradeuteriobutyl] acetate

9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine-d4 | [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)-3,3,4,4-tetradeuteriobutyl] acetate | 1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl-1,1,2,2-d4]-, 1,3-diacetate

Standard CAS: 1020718-81-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1020718-81-3
Multi CAS
Yes
Molecular Formula
C14H18ClN5O4
Molecular Weight
359.800000
Exact Mass
359.129839
SMILES
[2H]C([2H])(C(COC(=O)C)COC(=O)C)C([2H])([2H])N1C=NC2=C1N=C(N=C2Cl)N
InChI
InChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)/i3D2,4D2
InChIKey
KXPSHSVVYGZKAV-KHORGVISSA-N
Synonyms
9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine-d4 [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)-3,3,4,4-tetradeuteriobutyl] acetate 1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl-1,1,2,2-d4]-, 1,3-diacetate DTXSID70661768 AKOS030240992

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
86.12
TPSA
122.22

LogP / Solubility

WLOGP
1.19
MLOGP
1.07
XLogP3
1
Consensus LogP
1.09
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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