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131086-23-2 | 2(1H)-Pyrimidinone, 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-3-oxido-1,3-oxathiolan-5-yl]-, rel- (9CI)
CAS No: 131086-23-2 Catalog No: AG000VIP MDL No:
Product Description
Catalog Number:
AG000VIP
Chemical Name:
2(1H)-Pyrimidinone, 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-3-oxido-1,3-oxathiolan-5-yl]-, rel- (9CI)
CAS Number:
131086-23-2
Molecular Formula:
C8H11N3O4S
Molecular Weight:
245.2556
IUPAC Name:
4-amino-1-[2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl]pyrimidin-2-one
InChI:
InChI=1S/C8H11N3O4S/c9-5-1-2-11(8(13)10-5)6-4-16(14)7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)
InChI Key:
LJMQAXFNQNADRZ-UHFFFAOYSA-N
SMILES:
Nc1ccn(c(=O)n1)[C@@H]1CS(=O)[C@@H](O1)CO
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.047g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
245.253g/mol
Monoisotopic Mass:
245.047g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.3
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