(9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate

C7H8N4O5S — CID 69346154

IUPAC(9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESO=C1N2Cc3[nH]cnc3C(C2)N1OS(=O)(=O)O
InChIInChI=1S/C7H8N4O5S/c12-7-10-1-4-6(9-3-8-4)5(2-10)11(7)16-17(13,14)15/h3,5H,1-2H2,(H,8,9)(H,13,14,15)
InChIKeyRYQUHDMAYOGQSV-UHFFFAOYSA-N
MW260.23 g/mol
LogP-0.56
Rot. Bonds2

About (9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate

(9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (PubChem CID 69346154) has the molecular formula C7H8N4O5S and a molecular weight of 260.23 g/mol. Its IUPAC name is (9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate.

Molecular Properties

Compound Name(9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
PubChem CID69346154
Molecular FormulaC7H8N4O5S
Molecular Weight260.23 g/mol
Exact Mass260.02
IUPAC Name(9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESO=C1N2Cc3[nH]cnc3C(C2)N1OS(=O)(=O)O
InChIInChI=1S/C7H8N4O5S/c12-7-10-1-4-6(9-3-8-4)5(2-10)11(7)16-17(13,14)15/h3,5H,1-2H2,(H,8,9)(H,13,14,15)
InChIKeyRYQUHDMAYOGQSV-UHFFFAOYSA-N
XLogP-0.56
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(azepan-1-ylsulfonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
CID 72856715
(9-Oxo-5-propyl-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
CID 10293190
N-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 21330722
N-cyclopentyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 21330733
5-(N-cyclopropyl-carbamoyl)-4,5,6,7-tetrahydro-imidazo-[4,5-c]-pyridine
CID 21330734
5-(N-isopropyl-carbamoyl)-4,5,6,7-tetrahydro-imidazo-[4,5-c]-pyridine
CID 21330743
N-propan-2-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide;hydrochloride
CID 21330746
3,4,6,7-Tetrahydroimidazo[4,5-c]pyridine-5-carboxylic acid
CID 22390895
10-Hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one
CID 54349496
N-ethyl-N-sulfanyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 57063593
N-methyl-N-sulfanyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 57079776
N-cyclopropyl-N-sulfanyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 57098961

Frequently Asked Questions

What is the IUPAC name of (9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The IUPAC name of (9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (CID 69346154) is (9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate.
What is the SMILES notation for (9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The canonical SMILES for (9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is O=C1N2Cc3[nH]cnc3C(C2)N1OS(=O)(=O)O.
What is the InChIKey of (9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The InChIKey is RYQUHDMAYOGQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O5S/c12-7-10-1-4-6(9-3-8-4)5(2-10)11(7)16-17(13,14)15/h3,5H,1-2H2,(H,8,9)(H,13,14,15).
What are the key properties of (9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
(9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate has a molecular weight of 260.23 g/mol, XLogP of -0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-3,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is sourced from PubChem (CID 69346154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).