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6-{[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl}-5H,6H,7H-4??-pyrazolo[1,2-a][1,2,4]triazol-4-ylium

6-{[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl}-5H,6H,7H-4??-pyrazolo[1,2-a][1,2,4]triazol-4-ylium

CAS: 120410-24-4

Formula: C15H19N4O4S

SMILES: CC(O)C1C2C(C)C(SC3CN4C=NC=[N+]4C3)=C(N2C1=O)C(O)=O

IUPAC: 6-{[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl}-5H,6H,7H-4??-pyrazolo[1,2-a][1,2,4]triazol-4-ylium

InChI: InChI=1/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/p+1

Composition: C (51.27%), H (5.45%), N (15.94%), O (18.21%), S (9.12%)

Molar Mass: 351.4

Atom Count: 43

Heavy Atom Count: 24

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 5
Exact Mass 351.112152702
Formal Charge 1
FSP3 0.6
Hetero Ring Count 4
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey MRMBZHPJVKCOMA-UHFFFAOYNA-O
Lipinski's Rule of Five 1
Molar Refractivity 109.99
Topological Polar Surface Area 99.54
Polarizability 33.46
Ring Count 4
Rotatable Bond Count 4

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Selleck Chemicals
Purity LeadTime CAS UnitPrice
98% <10 Days 120410-24-4 Quote Only