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Details

Stereochemistry ACHIRAL
Molecular Formula C11H11N5OS.ClH.H2O
Molecular Weight 315.779
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CI-972

SMILES

O.Cl.NC1=C(CC2=CSC=C2)C3=C(N1)C(=O)NC(N)=N3

InChI

InChIKey=VBKYPHWLFBRNLQ-UHFFFAOYSA-N
InChI=1S/C11H11N5OS.ClH.H2O/c12-9-6(3-5-1-2-18-4-5)7-8(14-9)10(17)16-11(13)15-7;;/h1-2,4,14H,3,12H2,(H3,13,15,16,17);1H;1H2

HIDE SMILES / InChI

Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C11H11N5OS
Molecular Weight 261.303
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 12:35:24 UTC 2019
Edited
by admin
on Tue Oct 22 12:35:24 UTC 2019
Record UNII
K77F6U8ZBV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CI-972
Code English
2,6-DIAMINO-3,5-DIHYDRO-7-(3-THIENYLMETHYL)-4H-PYRROLO(3,2-D)PYRIMIDIN-4-ONE HYDROCHLORIDE MONOHYDRATE
Systematic Name English
4H-PYRROLO(3,2-D)PYRIMIDIN-4-ONE, 2,6-DIAMINO-3,5-DIHYDRO-7-(3-THIENYLMETHYL)-, HYDROCHLORIDE, HYDRATE (1:1:1)
Systematic Name English
Code System Code Type Description
CAS
163217-78-5
Created by admin on Tue Oct 22 12:35:24 UTC 2019 , Edited by admin on Tue Oct 22 12:35:24 UTC 2019
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE