1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid

C21H37N4O9P3 — CID 142312339

About 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid

1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid (PubChem CID 142312339) has the molecular formula C21H37N4O9P3 and a molecular weight of 582.47 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid.

Molecular Properties

• Compound Name: 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid
• PubChem CID: 142312339
• Molecular Formula: C21H37N4O9P3
• Molecular Weight: 582.47 g/mol
• Exact Mass: 582.18
• IUPAC Name: 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid
• SMILES: O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cc(N2CCCCC2)ccn1.OP.OP.OP
• InChI: InChI=1S/C21H28N4O6.3H3OP/c26-11-6-16-18(28)19(29)20(31-16)24-10-5-17(27)25(21(24)30)13-14-12-15(4-7-22-14)23-8-2-1-3-9-23;3*1-2/h4-5,7,10,12,16,18-20,26,28-29H,1-3,6,8-9,11,13H2;3*1H,2H2
• InChIKey: AUSIAKGXPQTGHY-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 190.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.47
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid?

The IUPAC name of 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid (CID 142312339) is 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid.

What is the SMILES notation for 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid?

The canonical SMILES for 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid is O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cc(N2CCCCC2)ccn1.OP.OP.OP.

What is the InChIKey of 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid?

The InChIKey is AUSIAKGXPQTGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6.3H3OP/c26-11-6-16-18(28)19(29)20(31-16)24-10-5-17(27)25(21(24)30)13-14-12-15(4-7-22-14)23-8-2-1-3-9-23;3*1-2/h4-5,7,10,12,16,18-20,26,28-29H,1-3,6,8-9,11,13H2;3*1H,2H2.

What are the key properties of 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid?

1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid has a molecular weight of 582.47 g/mol, XLogP of -1.25, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidine-2,4-dione;phosphinous acid is sourced from PubChem (CID 142312339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).