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

C12H19N7O8S — CID 154629268

IUPAC[(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate
SMILESC/N=C(\NOCC(N)=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O
InChIInChI=1S/C12H17N7O7S.H2O/c1-14-11(16-25-5-8(13)20)10-9-6(3-15-17(9)2)7-4-18(10)12(21)19(7)26-27(22,23)24;/h3,7,10H,4-5H2,1-2H3,(H2,13,20)(H,14,16)(H,22,23,24);1H2/t7-,10-;/m0./s1
InChIKeyBPRXNZQWOIPCOD-YUWZRIFDSA-N
MW421.39 g/mol
LogP-2.80
Rot. Bonds6

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

[(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate (PubChem CID 154629268) has the molecular formula C12H19N7O8S and a molecular weight of 421.39 g/mol. Its IUPAC name is [(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate.

Molecular Properties

Compound Name[(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate
PubChem CID154629268
Molecular FormulaC12H19N7O8S
Molecular Weight421.39 g/mol
Exact Mass421.10
IUPAC Name[(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate
SMILESC/N=C(\NOCC(N)=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O
InChIInChI=1S/C12H17N7O7S.H2O/c1-14-11(16-25-5-8(13)20)10-9-6(3-15-17(9)2)7-4-18(10)12(21)19(7)26-27(22,23)24;/h3,7,10H,4-5H2,1-2H3,(H2,13,20)(H,14,16)(H,22,23,24);1H2/t7-,10-;/m0./s1
InChIKeyBPRXNZQWOIPCOD-YUWZRIFDSA-N
XLogP-2.80
TPSA213.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 5-2.80
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate?
The IUPAC name of [(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate (CID 154629268) is [(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate.
What is the SMILES notation for [(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate?
The canonical SMILES for [(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate is C/N=C(\NOCC(N)=O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O.
What is the InChIKey of [(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate?
The InChIKey is BPRXNZQWOIPCOD-YUWZRIFDSA-N. The full InChI is InChI=1S/C12H17N7O7S.H2O/c1-14-11(16-25-5-8(13)20)10-9-6(3-15-17(9)2)7-4-18(10)12(21)19(7)26-27(22,23)24;/h3,7,10H,4-5H2,1-2H3,(H2,13,20)(H,14,16)(H,22,23,24);1H2/t7-,10-;/m0./s1.
What are the key properties of [(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate?
[(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate has a molecular weight of 421.39 g/mol, XLogP of -2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate is sourced from PubChem (CID 154629268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).