5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate

C16H14N3O6S- — CID 135860937

IUPAC5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
SMILESO=c1[nH]c(-c2ccco2)nc2c1CN(Cc1ccc(S(=O)(=O)[O-])o1)CC2
InChIInChI=1S/C16H15N3O6S/c20-16-11-9-19(8-10-3-4-14(25-10)26(21,22)23)6-5-12(11)17-15(18-16)13-2-1-7-24-13/h1-4,7H,5-6,8-9H2,(H,17,18,20)(H,21,22,23)/p-1
InChIKeyVPJVTGMPQDEBAY-UHFFFAOYSA-M
MW376.37 g/mol
LogP1.09
Rot. Bonds4

About 5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate

5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate (PubChem CID 135860937) has the molecular formula C16H14N3O6S- and a molecular weight of 376.37 g/mol. Its IUPAC name is 5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate.

Molecular Properties

Compound Name5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
PubChem CID135860937
Molecular FormulaC16H14N3O6S-
Molecular Weight376.37 g/mol
Exact Mass376.06
IUPAC Name5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
SMILESO=c1[nH]c(-c2ccco2)nc2c1CN(Cc1ccc(S(=O)(=O)[O-])o1)CC2
InChIInChI=1S/C16H15N3O6S/c20-16-11-9-19(8-10-3-4-14(25-10)26(21,22)23)6-5-12(11)17-15(18-16)13-2-1-7-24-13/h1-4,7H,5-6,8-9H2,(H,17,18,20)(H,21,22,23)/p-1
InChIKeyVPJVTGMPQDEBAY-UHFFFAOYSA-M
XLogP1.09
TPSA132.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
CID 135860949
2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861622
2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942252
2-(furan-2-yl)-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920111
6-[(2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917298
2-(furan-2-yl)-6-[(4-methylsulfanylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920031
2-(furan-2-yl)-6-[(4-piperidin-1-ylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919254
2-(furan-2-yl)-6-[(1-methylimidazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944770
6-[[4-(difluoromethoxy)phenyl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919533
2-(furan-2-yl)-6-[(2-methylsulfanylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918157
2-(furan-2-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947150
6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946610

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
The IUPAC name of 5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate (CID 135860937) is 5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate.
What is the SMILES notation for 5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
The canonical SMILES for 5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate is O=c1[nH]c(-c2ccco2)nc2c1CN(Cc1ccc(S(=O)(=O)[O-])o1)CC2.
What is the InChIKey of 5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
The InChIKey is VPJVTGMPQDEBAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O6S/c20-16-11-9-19(8-10-3-4-14(25-10)26(21,22)23)6-5-12(11)17-15(18-16)13-2-1-7-24-13/h1-4,7H,5-6,8-9H2,(H,17,18,20)(H,21,22,23)/p-1.
What are the key properties of 5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate has a molecular weight of 376.37 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate is sourced from PubChem (CID 135860937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).