[(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H14N6O6S — CID 166061108

IUPAC[(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)c1ccncn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H14N6O6S/c13-10(16-11(19)8-3-4-14-6-15-8)9-2-1-7-5-17(9)12(20)18(7)24-25(21,22)23/h3-4,6-7,9H,1-2,5H2,(H2,13,16,19)(H,21,22,23)/t7-,9+/m1/s1
InChIKeyYZOAUVSNTMBMQX-APPZFPTMSA-N
MW370.35 g/mol
LogP-1.02
Rot. Bonds4

About [(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 166061108) has the molecular formula C12H14N6O6S and a molecular weight of 370.35 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID166061108
Molecular FormulaC12H14N6O6S
Molecular Weight370.35 g/mol
Exact Mass370.07
IUPAC Name[(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)c1ccncn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H14N6O6S/c13-10(16-11(19)8-3-4-14-6-15-8)9-2-1-7-5-17(9)12(20)18(7)24-25(21,22)23/h3-4,6-7,9H,1-2,5H2,(H2,13,16,19)(H,21,22,23)/t7-,9+/m1/s1
InChIKeyYZOAUVSNTMBMQX-APPZFPTMSA-N
XLogP-1.02
TPSA168.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 166061108) is [(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C(=O)c1ccncn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is YZOAUVSNTMBMQX-APPZFPTMSA-N. The full InChI is InChI=1S/C12H14N6O6S/c13-10(16-11(19)8-3-4-14-6-15-8)9-2-1-7-5-17(9)12(20)18(7)24-25(21,22)23/h3-4,6-7,9H,1-2,5H2,(H2,13,16,19)(H,21,22,23)/t7-,9+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 370.35 g/mol, XLogP of -1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 166061108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).