6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one

C11H11N7O2S — CID 155662434

IUPAC6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
SMILES[N-]=[N+]=NCC1C[C@H](c2cnc3c(n2)NC(=O)CS3)C(=O)N1
InChIInChI=1S/C11H11N7O2S/c12-18-14-2-5-1-6(10(20)15-5)7-3-13-11-9(16-7)17-8(19)4-21-11/h3,5-6H,1-2,4H2,(H,15,20)(H,16,17,19)/t5?,6-/m1/s1
InChIKeyRVPZAZRAJPDFNR-PRJDIBJQSA-N
MW305.32 g/mol
LogP0.80
Rot. Bonds3

About 6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one

6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one (PubChem CID 155662434) has the molecular formula C11H11N7O2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
PubChem CID155662434
Molecular FormulaC11H11N7O2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
SMILES[N-]=[N+]=NCC1C[C@H](c2cnc3c(n2)NC(=O)CS3)C(=O)N1
InChIInChI=1S/C11H11N7O2S/c12-18-14-2-5-1-6(10(20)15-5)7-3-13-11-9(16-7)17-8(19)4-21-11/h3,5-6H,1-2,4H2,(H,15,20)(H,16,17,19)/t5?,6-/m1/s1
InChIKeyRVPZAZRAJPDFNR-PRJDIBJQSA-N
XLogP0.80
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-[(3S)-5-(aminomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
CID 155662431
6-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
CID 155662432
[(4R)-5-oxo-4-(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)pyrrolidin-2-yl]methyl methanesulfonate
CID 155662433

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The IUPAC name of 6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one (CID 155662434) is 6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one is [N-]=[N+]=NCC1C[C@H](c2cnc3c(n2)NC(=O)CS3)C(=O)N1.
What is the InChIKey of 6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The InChIKey is RVPZAZRAJPDFNR-PRJDIBJQSA-N. The full InChI is InChI=1S/C11H11N7O2S/c12-18-14-2-5-1-6(10(20)15-5)7-3-13-11-9(16-7)17-8(19)4-21-11/h3,5-6H,1-2,4H2,(H,15,20)(H,16,17,19)/t5?,6-/m1/s1.
What are the key properties of 6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one has a molecular weight of 305.32 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-5-(azidomethyl)-2-oxopyrrolidin-3-yl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one is sourced from PubChem (CID 155662434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).