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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Antibiotic and antimicrobial agents  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
4H-[1,2,4]Triazolo[5,1-b]purin-5(6H)-one, 7-ethyl-2-(2-furanyl)-4-propyl- structure
4H-[1,2,4]Triazolo[5,1-b]purin-5(6H)-one, 7-ethyl-2-(2-furanyl)-4-propyl- structure

4H-[1,2,4]Triazolo[5,1-b]purin-5(6H)-one, 7-ethyl-2-(2-furanyl)-4-propyl-

Iupac Name:2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one
CAS No.:142217-69-4
Molecular Weight:277.284
1. Names and Identifiers
1.1 Name
4H-[1,2,4]Triazolo[5,1-b]purin-5(6H)-one, 7-ethyl-2-(2-furanyl)-4-propyl-
1.2 CAS No.
142217-69-4
1.3 CID
135398508
1.4 Molecular Formula
C20H23N7O2 (isomer)
1.5 Inchi
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1
1.6 InChkey
QDGZDCVAUDNJFG-FXQIFTODSA-N
1.7 Canonical Smiles
C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N
1.8 Isomers Smiles
C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N
2. 3D Conformer
3. Properties
3.1 Melting Point
249-252°C
3.2 Refractive Index
1.837
4. Safety and Handling
4.1 Safety Statements
24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data
  • Molecular Weight:277.284g/mol
  • Molecular Formula:C20H23N7O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.8
  • Exact Mass:277.117
  • Monoisotopic Mass:277.117
  • Complexity:480
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:126A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:3
  • 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: AAADccBzsAAAAAAAAAAAAAAAAAAAAeIAAAAgAAAAAAAAAEABgAAAHgAQCAAADTzhlgYFsBfMEgCo AwdzdACAgC03EKABUAGoVEiAWApAySAUQIAPwALAAGGwUAMOAAAAAAAAAAAAAAAAAAAAACEABAAA AA==
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