ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate

C16H16N4O4S — CID 51174013

About ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 51174013) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 51174013
• Molecular Formula: C16H16N4O4S
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.09
• IUPAC Name: ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(C)oc2nc(CSc3cccc[n+]3[O-])nc(N)c12
• InChI: InChI=1S/C16H16N4O4S/c1-3-23-16(21)12-9(2)24-15-13(12)14(17)18-10(19-15)8-25-11-6-4-5-7-20(11)22/h4-7H,3,8H2,1-2H3,(H2,17,18,19)
• InChIKey: SFPLKTPYPYTBHW-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 118.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.40
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate (CID 51174013) is ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(CSc3cccc[n+]3[O-])nc(N)c12.

What is the InChIKey of ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is SFPLKTPYPYTBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-3-23-16(21)12-9(2)24-15-13(12)14(17)18-10(19-15)8-25-11-6-4-5-7-20(11)22/h4-7H,3,8H2,1-2H3,(H2,17,18,19).

What are the key properties of ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate?

ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 51174013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).