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

C24H38N3O10P3 — CID 142312400

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

1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-phenoxy-2-pyridinyl)methyl]pyrimidine-2,4-dione;ethane;phosphinous acid (PubChem CID 142312400) has the molecular formula C24H38N3O10P3 and a molecular weight of 621.50 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-phenoxy-2-pyridinyl)methyl]pyrimidine-2,4-dione;ethane;phosphinous acid.

Molecular Properties

• Compound Name: 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-phenoxy-2-pyridinyl)methyl]pyrimidine-2,4-dione;ethane;phosphinous acid
• PubChem CID: 142312400
• Molecular Formula: C24H38N3O10P3
• Molecular Weight: 621.50 g/mol
• Exact Mass: 621.18
• IUPAC Name: 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-phenoxy-2-pyridinyl)methyl]pyrimidine-2,4-dione;ethane;phosphinous acid
• SMILES: CC.O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cc(Oc2ccccc2)ccn1.OP.OP.OP
• InChI: InChI=1S/C22H23N3O7.C2H6.3H3OP/c26-11-8-17-19(28)20(29)21(32-17)24-10-7-18(27)25(22(24)30)13-14-12-16(6-9-23-14)31-15-4-2-1-3-5-15;4*1-2/h1-7,9-10,12,17,19-21,26,28-29H,8,11,13H2;1-2H3;3*1H,2H2
• InChIKey: QOGWDBJSKVNQCO-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 196.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.50
LogP ≤ 5	0.58
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-phenoxy-2-pyridinyl)methyl]pyrimidine-2,4-dione;ethane;phosphinous acid?

The IUPAC name of 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-phenoxy-2-pyridinyl)methyl]pyrimidine-2,4-dione;ethane;phosphinous acid (CID 142312400) is 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-phenoxy-2-pyridinyl)methyl]pyrimidine-2,4-dione;ethane;phosphinous acid.

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

The canonical SMILES for 1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-phenoxy-2-pyridinyl)methyl]pyrimidine-2,4-dione;ethane;phosphinous acid is CC.O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cc(Oc2ccccc2)ccn1.OP.OP.OP.

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

The InChIKey is QOGWDBJSKVNQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7.C2H6.3H3OP/c26-11-8-17-19(28)20(29)21(32-17)24-10-7-18(27)25(22(24)30)13-14-12-16(6-9-23-14)31-15-4-2-1-3-5-15;4*1-2/h1-7,9-10,12,17,19-21,26,28-29H,8,11,13H2;1-2H3;3*1H,2H2.

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

1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(4-phenoxy-2-pyridinyl)methyl]pyrimidine-2,4-dione;ethane;phosphinous acid has a molecular weight of 621.50 g/mol, XLogP of 0.58, 7 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-phenoxy-2-pyridinyl)methyl]pyrimidine-2,4-dione;ethane;phosphinous acid is sourced from PubChem (CID 142312400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).