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120083-56-9 | 6H-Purin-6-one, 2-amino-1,9-dihydro-8-(2,3,4-trihydroxybutyl)-
CAS No: 120083-56-9 Catalog No: AG000Q9I MDL No:
Product Description
Catalog Number:
AG000Q9I
Chemical Name:
6H-Purin-6-one, 2-amino-1,9-dihydro-8-(2,3,4-trihydroxybutyl)-
CAS Number:
120083-56-9
Molecular Formula:
C9H13N5O4
Molecular Weight:
255.2306
IUPAC Name:
2-amino-8-(2,3,4-trihydroxybutyl)-1,7-dihydropurin-6-one
InChI:
InChI=1S/C9H13N5O4/c10-9-13-7-6(8(18)14-9)11-5(12-7)1-3(16)4(17)2-15/h3-4,15-17H,1-2H2,(H4,10,11,12,13,14,18)
InChI Key:
LACJNFVQUVDCCC-UHFFFAOYSA-N
SMILES:
OCC(C(Cc1[nH]c2c(n1)c(=O)[nH]c(n2)N)O)O
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.097g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
255.234g/mol
Monoisotopic Mass:
255.097g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.7
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