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1125409-81-5 | (5-OXO-2,3,5,6,7,8-HEXAHYDROCYCLOPENTA[D][1,3]THIAZOLO[3,2-A]PYRIMIDIN-3-+
CAS No: 1125409-81-5 Catalog No: AG01ARMC MDL No:MFCD11986423
Product Description
Catalog Number:
AG01ARMC
Chemical Name:
(5-OXO-2,3,5,6,7,8-HEXAHYDROCYCLOPENTA[D][1,3]THIAZOLO[3,2-A]PYRIMIDIN-3-+
CAS Number:
1125409-81-5
Molecular Formula:
C11H12N2O3S
Molecular Weight:
252.2896
MDL Number:
MFCD11986423
IUPAC Name:
2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetic acid
InChI:
InChI=1S/C11H12N2O3S/c14-9(15)4-6-5-17-11-12-8-3-1-2-7(8)10(16)13(6)11/h6H,1-5H2,(H,14,15)
InChI Key:
AVKVWTXAKRLXLY-UHFFFAOYSA-N
SMILES:
OC(=O)CC1CSc2n1c(=O)c1c(n2)CCC1
Properties
Complexity:
469
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.057g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.288g/mol
Monoisotopic Mass:
252.057g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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