3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine

C3H3N3O4S — CID 140584417

IUPAC3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine
SMILESNc1nc2cn1OS(=O)(=O)O2
InChIInChI=1S/C3H3N3O4S/c4-3-5-2-1-6(3)10-11(7,8)9-2/h1H,(H2,4,5)
InChIKeyXSRVPSMRRKGSKP-UHFFFAOYSA-N
MW177.14 g/mol
LogP-1.47
Rot. Bonds

About 3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine

3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine (PubChem CID 140584417) has the molecular formula C3H3N3O4S and a molecular weight of 177.14 g/mol. Its IUPAC name is 3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine.

Molecular Properties

Compound Name3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine
PubChem CID140584417
Molecular FormulaC3H3N3O4S
Molecular Weight177.14 g/mol
Exact Mass176.98
IUPAC Name3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine
SMILESNc1nc2cn1OS(=O)(=O)O2
InChIInChI=1S/C3H3N3O4S/c4-3-5-2-1-6(3)10-11(7,8)9-2/h1H,(H2,4,5)
InChIKeyXSRVPSMRRKGSKP-UHFFFAOYSA-N
XLogP-1.47
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.14
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine?
The IUPAC name of 3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine (CID 140584417) is 3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine.
What is the SMILES notation for 3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine?
The canonical SMILES for 3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine is Nc1nc2cn1OS(=O)(=O)O2.
What is the InChIKey of 3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine?
The InChIKey is XSRVPSMRRKGSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O4S/c4-3-5-2-1-6(3)10-11(7,8)9-2/h1H,(H2,4,5).
What are the key properties of 3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine?
3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine has a molecular weight of 177.14 g/mol, XLogP of -1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxo-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine is sourced from PubChem (CID 140584417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).