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

C17H16N4O5S — CID 135860930

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

5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid (PubChem CID 135860930) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
• PubChem CID: 135860930
• Molecular Formula: C17H16N4O5S
• Molecular Weight: 388.41 g/mol
• Exact Mass: 388.08
• IUPAC Name: 5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
• SMILES: O=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1ccc(S(=O)(=O)O)o1)CC2
• InChI: InChI=1S/C17H16N4O5S/c22-17-13-10-21(9-12-1-2-15(26-12)27(23,24)25)8-5-14(13)19-16(20-17)11-3-6-18-7-4-11/h1-4,6-7H,5,8-10H2,(H,19,20,22)(H,23,24,25)
• InChIKey: QSFVZGIULWXXQT-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 129.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.41
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?

The IUPAC name of 5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid (CID 135860930) is 5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid.

What is the SMILES notation for 5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?

The canonical SMILES for 5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid is O=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1ccc(S(=O)(=O)O)o1)CC2.

What is the InChIKey of 5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?

The InChIKey is QSFVZGIULWXXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c22-17-13-10-21(9-12-1-2-15(26-12)27(23,24)25)8-5-14(13)19-16(20-17)11-3-6-18-7-4-11/h1-4,6-7H,5,8-10H2,(H,19,20,22)(H,23,24,25).

What are the key properties of 5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?

5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid has a molecular weight of 388.41 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid is sourced from PubChem (CID 135860930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).