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173522-96-8 | Benzoic acid, 2-hydroxy-, compd. with 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone (1:1)
CAS No: 173522-96-8 Catalog No: AG001Z08 MDL No:MFCD09751000
Product Description
Catalog Number:
AG001Z08
Chemical Name:
Benzoic acid, 2-hydroxy-, compd. with 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone (1:1)
CAS Number:
173522-96-8
Molecular Formula:
C15H17N3O6S
Molecular Weight:
367.3770
MDL Number:
MFCD09751000
IUPAC Name:
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 2-hydroxybenzoate
InChI:
InChI=1S/C15H15N3O5S/c16-11-5-6-18(15(21)17-11)12-8-24-13(23-12)7-22-14(20)9-3-1-2-4-10(9)19/h1-6,12-13,19H,7-8H2,(H2,16,17,21)/t12-,13+/m0/s1
InChI Key:
MUAWHSKZVSAWMH-QWHCGFSZSA-N
SMILES:
OC(=O)c1ccccc1O.OC[C@H]1SC[C@H](O1)n1ccc(nc1=O)N
Properties
Complexity:
567
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
349.073g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
349.361g/mol
Monoisotopic Mass:
349.073g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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