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Home> Encyclopedia > Hot Product Listed 6   > 6H-Purin-6-one,8-amino-3,9-dihydro-3-(phenylmethyl)-
39809-25-1 structure

6H-Purin-6-one,8-amino-3,9-dihydro-3-(phenylmethyl)-

Iupac Name:2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one
CAS No.:39809-25-1
Molecular Weight:253.262
Molecular Formula:C28H36N4O9S (isomer)
Names and Identifiers
Synonyms

6h-purin-6-one, 8-amino-3,7-dihydro-3-(phenylmethyl)- 6H-Purin-6-one,8-amino-3,7-dihydro-3-(phenylmethyl)- (9CI) 8-amino-3,9-dihydro-3-(phenylmethyl)-6h-purin-6-one 8-amino-3-benzyl-9h-purin-6(3h)-one 8-amino-3-benzylhypoxanthine AC1L2QFI bdbm50005803 HE309521

Inchi
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
InChkey
JNTOCHDNEULJHD-UHFFFAOYSA-N
Canonical Smiles
C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Properties
Melting Point
275-277°C
Boiling Point
433.1°Cat760mmHg
Refractive Index
1.748
Safety and Handling
HazardClass
3.2
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:253.262g/mol
  • Molecular Formula:C28H36N4O9S
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.6
  • Exact Mass:253.117
  • Monoisotopic Mass:253.117
  • Complexity:344
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:126A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQCAAADQjhlgYFsBfMEgCo AQdxdACAgC0XEKABUAGoVECAWAhAyCAUQIANAALAAGAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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