[(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C13H18N4O8S — CID 144703291

IUPAC[(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCNCCCONC(=O)[C@@H]1c2occc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H18N4O8S/c1-14-4-2-5-24-15-12(18)10-11-8(3-6-23-11)9-7-16(10)13(19)17(9)25-26(20,21)22/h3,6,9-10,14H,2,4-5,7H2,1H3,(H,15,18)(H,20,21,22)/t9?,10-/m0/s1
InChIKeyRLSWWWGPRCPAED-AXDSSHIGSA-N
MW390.37 g/mol
LogP-0.50
Rot. Bonds8

About [(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 144703291) has the molecular formula C13H18N4O8S and a molecular weight of 390.37 g/mol. Its IUPAC name is [(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID144703291
Molecular FormulaC13H18N4O8S
Molecular Weight390.37 g/mol
Exact Mass390.08
IUPAC Name[(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCNCCCONC(=O)[C@@H]1c2occc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H18N4O8S/c1-14-4-2-5-24-15-12(18)10-11-8(3-6-23-11)9-7-16(10)13(19)17(9)25-26(20,21)22/h3,6,9-10,14H,2,4-5,7H2,1H3,(H,15,18)(H,20,21,22)/t9?,10-/m0/s1
InChIKeyRLSWWWGPRCPAED-AXDSSHIGSA-N
XLogP-0.50
TPSA150.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 144703291) is [(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CNCCCONC(=O)[C@@H]1c2occc2C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is RLSWWWGPRCPAED-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H18N4O8S/c1-14-4-2-5-24-15-12(18)10-11-8(3-6-23-11)9-7-16(10)13(19)17(9)25-26(20,21)22/h3,6,9-10,14H,2,4-5,7H2,1H3,(H,15,18)(H,20,21,22)/t9?,10-/m0/s1.
What are the key properties of [(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 390.37 g/mol, XLogP of -0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 144703291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).