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Details

Stereochemistry ABSOLUTE
Molecular Formula C18H18ClN5O4
Molecular Weight 403.82
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of [(2R,3S,5R)-5-(6-Amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] 4-methylbenzoate

SMILES

CC1=CC=C(C=C1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N3C=NC4=C3N=C(Cl)N=C4N

InChI

InChIKey=KIEIIYCVOLZRQT-YNEHKIRRSA-N
InChI=1S/C18H18ClN5O4/c1-9-2-4-10(5-3-9)17(26)28-11-6-13(27-12(11)7-25)24-8-21-14-15(20)22-18(19)23-16(14)24/h2-5,8,11-13,25H,6-7H2,1H3,(H2,20,22,23)/t11-,12+,13+/m0/s1

HIDE SMILES / InChI

Molecular Formula C18H18ClN5O4
Molecular Weight 403.82
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 16:26:07 GMT 2025
Edited
by admin
on Tue Apr 01 16:26:07 GMT 2025
Record UNII
2LFN6BYN6X
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
[(2R,3S,5R)-5-(6-Amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] 4-methylbenzoate
Systematic Name English
Adenosine, 2-chloro-2?-deoxy-, 3?-(4-methylbenzoate
Preferred Name English
Code System Code Type Description
CAS
152463-98-4
Created by admin on Tue Apr 01 16:26:07 GMT 2025 , Edited by admin on Tue Apr 01 16:26:07 GMT 2025
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FDA UNII
2LFN6BYN6X
Created by admin on Tue Apr 01 16:26:07 GMT 2025 , Edited by admin on Tue Apr 01 16:26:07 GMT 2025
PRIMARY
PUBCHEM
101663276
Created by admin on Tue Apr 01 16:26:07 GMT 2025 , Edited by admin on Tue Apr 01 16:26:07 GMT 2025
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Related Record Type Details
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