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CAS 177838-59-4 Propanedioic acid, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-diethyl ester molecular structure lightbox
CAS RN: 177838-59-4

Propanedioic acid, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-diethyl ester

  • Product code: SSC-077730
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 177838-59-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

177838-59-4 / diethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]propanedioate

Standard CAS: 177838-59-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
177838-59-4
Multi CAS
No
Molecular Formula
C14H18ClN5O4
Molecular Weight
355.780000
Exact Mass
355.104732
SMILES
CCOC(=O)C(CCN1C=NC2=C1N=C(N=C2Cl)N)C(=O)OCC
InChI
InChI=1S/C14H18ClN5O4/c1-3-23-12(21)8(13(22)24-4-2)5-6-20-7-17-9-10(15)18-14(16)19-11(9)20/h7-8H,3-6H2,1-2H3,(H2,16,18,19)
InChIKey
OWRNDIXZQVDDBM-UHFFFAOYSA-N

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
1.6
Consensus LogP
1.29
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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