[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate

C13H18N6O6S2 — CID 162464758

IUPAC[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate
SMILESCN(C)C(=O)[C@@H]1c2c(CN=C(N)N)csc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H18N6O6S2/c1-17(2)11(20)9-8-6(3-16-12(14)15)5-26-10(8)7-4-18(9)13(21)19(7)25-27(22,23)24/h5,7,9H,3-4H2,1-2H3,(H4,14,15,16)(H,22,23,24)/t7-,9+/m1/s1
InChIKeyMVIMHPSSHOAGME-APPZFPTMSA-N
MW418.46 g/mol
LogP-0.82
Rot. Bonds5

About [(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate

[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate (PubChem CID 162464758) has the molecular formula C13H18N6O6S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is [(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate
PubChem CID162464758
Molecular FormulaC13H18N6O6S2
Molecular Weight418.46 g/mol
Exact Mass418.07
IUPAC Name[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate
SMILESCN(C)C(=O)[C@@H]1c2c(CN=C(N)N)csc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H18N6O6S2/c1-17(2)11(20)9-8-6(3-16-12(14)15)5-26-10(8)7-4-18(9)13(21)19(7)25-27(22,23)24/h5,7,9H,3-4H2,1-2H3,(H4,14,15,16)(H,22,23,24)/t7-,9+/m1/s1
InChIKeyMVIMHPSSHOAGME-APPZFPTMSA-N
XLogP-0.82
TPSA171.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate
CID 68927928
[(1S)-7-(methylcarbamoyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 69345943
ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 146313388
[3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213714
[7-[(2-methylpropanoylamino)carbamoyl]-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 123916415
4-methyl-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373787
[4-carbamoyl-7-[(diaminomethylideneamino)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 67266029
[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213845
tert-butyl-[[(1R,7R)-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methyl]carbamic acid
CID 69346813
[(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135376818
[3-[(1-carbamimidoylazetidin-3-yl)oxymethyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213661
[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
CID 69346182

Frequently Asked Questions

What is the IUPAC name of [(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate?
The IUPAC name of [(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate (CID 162464758) is [(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate is CN(C)C(=O)[C@@H]1c2c(CN=C(N)N)csc2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate?
The InChIKey is MVIMHPSSHOAGME-APPZFPTMSA-N. The full InChI is InChI=1S/C13H18N6O6S2/c1-17(2)11(20)9-8-6(3-16-12(14)15)5-26-10(8)7-4-18(9)13(21)19(7)25-27(22,23)24/h5,7,9H,3-4H2,1-2H3,(H4,14,15,16)(H,22,23,24)/t7-,9+/m1/s1.
What are the key properties of [(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate?
[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate has a molecular weight of 418.46 g/mol, XLogP of -0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 162464758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).