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Home > Other Heterocycles > 76495-80-2
76495-80-2 | 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,7-triazabicyclo[4.3.0]nona-4,6-dien-2-one
CAS No: 76495-80-2 Catalog No: AG005XSL MDL No:
Product Description
Catalog Number:
AG005XSL
Chemical Name:
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,7-triazabicyclo[4.3.0]nona-4,6-dien-2-one
CAS Number:
76495-80-2
Molecular Formula:
C11H15N3O4
Molecular Weight:
253.2545
IUPAC Name:
6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
InChI:
InChI=1S/C11H15N3O4/c15-6-8-7(16)5-10(18-8)14-3-1-9-12-2-4-13(9)11(14)17/h1,3,7-8,10,15-16H,2,4-6H2/t7-,8+,10+/m0/s1
InChI Key:
KWPGIQIGXCZEFG-QXFUBDJGSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1O)n1ccc2=NCCn2c1=O
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
253.106g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
253.258g/mol
Monoisotopic Mass:
253.106g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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