6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol

C11H15N5O4S — CID 142490525

IUPAC6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol
SMILESCS.NCC1CN(c2cnc3c(n2)NC(=O)CO3)C(=O)O1
InChIInChI=1S/C10H11N5O4.CH4S/c11-1-5-3-15(10(17)19-5)6-2-12-9-8(13-6)14-7(16)4-18-9;1-2/h2,5H,1,3-4,11H2,(H,13,14,16);2H,1H3
InChIKeyYAJDKYZGALNEKQ-UHFFFAOYSA-N
MW313.34 g/mol
LogP-0.36
Rot. Bonds2

About 6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol

6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol (PubChem CID 142490525) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol.

Molecular Properties

Compound Name6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol
PubChem CID142490525
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC Name6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol
SMILESCS.NCC1CN(c2cnc3c(n2)NC(=O)CO3)C(=O)O1
InChIInChI=1S/C10H11N5O4.CH4S/c11-1-5-3-15(10(17)19-5)6-2-12-9-8(13-6)14-7(16)4-18-9;1-2/h2,5H,1,3-4,11H2,(H,13,14,16);2H,1H3
InChIKeyYAJDKYZGALNEKQ-UHFFFAOYSA-N
XLogP-0.36
TPSA119.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol?
The IUPAC name of 6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol (CID 142490525) is 6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol.
What is the SMILES notation for 6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol?
The canonical SMILES for 6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol is CS.NCC1CN(c2cnc3c(n2)NC(=O)CO3)C(=O)O1.
What is the InChIKey of 6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol?
The InChIKey is YAJDKYZGALNEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4.CH4S/c11-1-5-3-15(10(17)19-5)6-2-12-9-8(13-6)14-7(16)4-18-9;1-2/h2,5H,1,3-4,11H2,(H,13,14,16);2H,1H3.
What are the key properties of 6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol?
6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol has a molecular weight of 313.34 g/mol, XLogP of -0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;methanethiol is sourced from PubChem (CID 142490525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).