[(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C13H14N8O7S2 — CID 90422573

IUPAC[(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCn1ncc2c1[C@@H](C(=O)NNC(=O)c1csc(N)n1)N1C[C@@H]2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C13H14N8O7S2/c1-19-8-5(2-15-19)7-3-20(13(24)21(7)28-30(25,26)27)9(8)11(23)18-17-10(22)6-4-29-12(14)16-6/h2,4,7,9H,3H2,1H3,(H2,14,16)(H,17,22)(H,18,23)(H,25,26,27)/t7-,9-/m0/s1
InChIKeyXIUYMMVUGYKCQO-CBAPKCEASA-N
MW458.44 g/mol
LogP-1.51
Rot. Bonds4

About [(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 90422573) has the molecular formula C13H14N8O7S2 and a molecular weight of 458.44 g/mol. Its IUPAC name is [(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID90422573
Molecular FormulaC13H14N8O7S2
Molecular Weight458.44 g/mol
Exact Mass458.04
IUPAC Name[(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCn1ncc2c1[C@@H](C(=O)NNC(=O)c1csc(N)n1)N1C[C@@H]2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C13H14N8O7S2/c1-19-8-5(2-15-19)7-3-20(13(24)21(7)28-30(25,26)27)9(8)11(23)18-17-10(22)6-4-29-12(14)16-6/h2,4,7,9H,3H2,1H3,(H2,14,16)(H,17,22)(H,18,23)(H,25,26,27)/t7-,9-/m0/s1
InChIKeyXIUYMMVUGYKCQO-CBAPKCEASA-N
XLogP-1.51
TPSA202.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 90422573) is [(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is Cn1ncc2c1[C@@H](C(=O)NNC(=O)c1csc(N)n1)N1C[C@@H]2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of [(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is XIUYMMVUGYKCQO-CBAPKCEASA-N. The full InChI is InChI=1S/C13H14N8O7S2/c1-19-8-5(2-15-19)7-3-20(13(24)21(7)28-30(25,26)27)9(8)11(23)18-17-10(22)6-4-29-12(14)16-6/h2,4,7,9H,3H2,1H3,(H2,14,16)(H,17,22)(H,18,23)(H,25,26,27)/t7-,9-/m0/s1.
What are the key properties of [(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 458.44 g/mol, XLogP of -1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S)-7-[[(2-amino-1,3-thiazole-4-carbonyl)amino]carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 90422573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).