sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate

C10H13N6NaO6S — CID 153408303

IUPACsodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
SMILESC/N=C(\NO)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H14N6O6S.Na/c1-11-9(13-18)8-7-5(3-12-14(7)2)6-4-15(8)10(17)16(6)22-23(19,20)21;/h3,6,8,18H,4H2,1-2H3,(H,11,13)(H,19,20,21);/q;+1/p-1/t6-,8-;/m0./s1
InChIKeyDENRJGZATCJYJD-QMGYSKNISA-M
MW368.31 g/mol
LogP-4.34
Rot. Bonds3

About sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate

sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate (PubChem CID 153408303) has the molecular formula C10H13N6NaO6S and a molecular weight of 368.31 g/mol. Its IUPAC name is sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate.

Molecular Properties

Compound Namesodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
PubChem CID153408303
Molecular FormulaC10H13N6NaO6S
Molecular Weight368.31 g/mol
Exact Mass368.05
IUPAC Namesodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
SMILESC/N=C(\NO)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H14N6O6S.Na/c1-11-9(13-18)8-7-5(3-12-14(7)2)6-4-15(8)10(17)16(6)22-23(19,20)21;/h3,6,8,18H,4H2,1-2H3,(H,11,13)(H,19,20,21);/q;+1/p-1/t6-,8-;/m0./s1
InChIKeyDENRJGZATCJYJD-QMGYSKNISA-M
XLogP-4.34
TPSA152.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 5-4.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The IUPAC name of sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate (CID 153408303) is sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate.
What is the SMILES notation for sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The canonical SMILES for sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate is C/N=C(\NO)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The InChIKey is DENRJGZATCJYJD-QMGYSKNISA-M. The full InChI is InChI=1S/C10H14N6O6S.Na/c1-11-9(13-18)8-7-5(3-12-14(7)2)6-4-15(8)10(17)16(6)22-23(19,20)21;/h3,6,8,18H,4H2,1-2H3,(H,11,13)(H,19,20,21);/q;+1/p-1/t6-,8-;/m0./s1.
What are the key properties of sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate has a molecular weight of 368.31 g/mol, XLogP of -4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1R,7S)-7-(N-hydroxy-N'-methylcarbamimidoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate is sourced from PubChem (CID 153408303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).