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Substance Name: CI-972 free base
RN: 115787-59-2
UNII: M6NDM5VBB0
InChIKey: QQMYLWYFXGDKRG-UHFFFAOYSA-N

Molecular Formula

  • C11-H11-N5-O-S

Molecular Weight

  • 261.3029
 
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Names and Synonyms

Name of Substance

  • CI-972 free base

Synonyms

  • 2,6-Diamino-3,5-dihydro-7-(3-thienylmethyl)-4H-pyrrolo(3,2-d)pyrimidin-4-one
  • 4H-Pyrrolo(3,2-d)pyrimidin-4-one, 2,6-diamino-3,5-dihydro-7-(3-thienylmethyl)-
  • CI-972 free base
  • UNII-M6NDM5VBB0

Registry Numbers

CAS Registry Number

  • 115787-59-2

FDA UNII

  • M6NDM5VBB0

System Generated Number

  • 0115787592

Structure Descriptors

InChI

1S/C11H11N5OS/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)

InChIKey

QQMYLWYFXGDKRG-UHFFFAOYSA-N

Smiles

NC1=Nc2c(Cc3ccsc3)c(N)[nH]c2C(=O)N1

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.08 (none)   EXP
Water Solubility 1.35E+04 mg/L 25 EST
Vapor Pressure 1.40E-12 mm Hg 25 EST
Henry's Law Constant 1.08E-21 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.22E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.