Cas no 161212-38-0 (Erinacean)
Erinacean structure
Product Name:Erinacean
CAS No:161212-38-0
MF:C8H9N5O3
MW:223.188760519028
CID:185017
Update Time:2024-03-01
Erinacean Chemical and Physical Properties
Names and Identifiers
-
- b-Alanine,N-(7,8-dihydro-8-oxo-1H-purin-6-yl)- (9CI)
- Erinacean
- RXGSEDHUXCWOJX-UHFFFAOYSA-
- beta-Alanine, N-(7,8-dihydro-8-oxo-1H-purin-6-yl)- (9CI)
-
- Inchi: 1S/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)
- InChI Key: RXGSEDHUXCWOJX-UHFFFAOYSA-N
- SMILES: O=C1NC2C(=C(N=CN=2)NCCC(=O)O)N1
Computed Properties
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 297
- XLogP3: -0.5
- Topological Polar Surface Area: 116
Erinacean Related Literature
-
Wickramasinghe M. Bandaranayake Nat. Prod. Rep. 2006 23 223
-
D. John Faulkner Nat. Prod. Rep. 2000 17 7
-
John R. Lewis Nat. Prod. Rep. 2000 17 57
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