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

C22H31N4O10P3 — CID 142312250

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

3-[(4-anilino-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid (PubChem CID 142312250) has the molecular formula C22H31N4O10P3 and a molecular weight of 604.43 g/mol. Its IUPAC name is 3-[(4-anilino-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid.

Molecular Properties

• Compound Name: 3-[(4-anilino-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid
• PubChem CID: 142312250
• Molecular Formula: C22H31N4O10P3
• Molecular Weight: 604.43 g/mol
• Exact Mass: 604.13
• IUPAC Name: 3-[(4-anilino-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid
• SMILES: O=PO.O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cc(Nc2ccccc2)ccn1.OP.OP
• InChI: InChI=1S/C22H24N4O6.HO2P.2H3OP/c27-11-8-17-19(29)20(30)21(32-17)25-10-7-18(28)26(22(25)31)13-16-12-15(6-9-23-16)24-14-4-2-1-3-5-14;1-3-2;2*1-2/h1-7,9-10,12,17,19-21,27,29-30H,8,11,13H2,(H,23,24);(H,1,2);2*1H,2H2
• InChIKey: VPXMYKOKNSJDQO-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 216.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.43
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	7
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 3-[(4-anilino-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid?

The IUPAC name of 3-[(4-anilino-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid (CID 142312250) is 3-[(4-anilino-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid.

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

The canonical SMILES for 3-[(4-anilino-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid is O=PO.O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cc(Nc2ccccc2)ccn1.OP.OP.

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

The InChIKey is VPXMYKOKNSJDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6.HO2P.2H3OP/c27-11-8-17-19(29)20(30)21(32-17)25-10-7-18(28)26(22(25)31)13-16-12-15(6-9-23-16)24-14-4-2-1-3-5-14;1-3-2;2*1-2/h1-7,9-10,12,17,19-21,27,29-30H,8,11,13H2,(H,23,24);(H,1,2);2*1H,2H2.

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

3-[(4-anilino-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid has a molecular weight of 604.43 g/mol, XLogP of -0.08, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-anilino-2-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid is sourced from PubChem (CID 142312250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).