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

C27H39N2O11P3 — CID 142312213

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

butane;1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(3-phenylphenyl)methyl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid (PubChem CID 142312213) has the molecular formula C27H39N2O11P3 and a molecular weight of 660.53 g/mol. Its IUPAC name is butane;1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(3-phenylphenyl)methyl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid.

Molecular Properties

• Compound Name: butane;1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(3-phenylphenyl)methyl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid
• PubChem CID: 142312213
• Molecular Formula: C27H39N2O11P3
• Molecular Weight: 660.53 g/mol
• Exact Mass: 660.18
• IUPAC Name: butane;1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(3-phenylphenyl)methyl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid
• SMILES: CCCC.O=PO.O=PO.O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cccc(-c2ccccc2)c1.OP
• InChI: InChI=1S/C23H24N2O6.C4H10.2HO2P.H3OP/c26-12-10-18-20(28)21(29)22(31-18)24-11-9-19(27)25(23(24)30)14-15-5-4-8-17(13-15)16-6-2-1-3-7-16;1-3-4-2;2*1-3-2;1-2/h1-9,11,13,18,20-22,26,28-29H,10,12,14H2;3-4H2,1-2H3;2*(H,1,2);1H,2H2
• InChIKey: FQTKVIYKZJUGAY-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 208.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.53
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butane;1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(3-phenylphenyl)methyl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid (CID 142312213) is butane;1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(3-phenylphenyl)methyl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid.

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

The canonical SMILES for butane;1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(3-phenylphenyl)methyl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid is CCCC.O=PO.O=PO.O=c1ccn(C2OC(CCO)C(O)C2O)c(=O)n1Cc1cccc(-c2ccccc2)c1.OP.

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

The InChIKey is FQTKVIYKZJUGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6.C4H10.2HO2P.H3OP/c26-12-10-18-20(28)21(29)22(31-18)24-11-9-19(27)25(23(24)30)14-15-5-4-8-17(13-15)16-6-2-1-3-7-16;1-3-4-2;2*1-3-2;1-2/h1-9,11,13,18,20-22,26,28-29H,10,12,14H2;3-4H2,1-2H3;2*(H,1,2);1H,2H2.

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

butane;1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(3-phenylphenyl)methyl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid has a molecular weight of 660.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(3-phenylphenyl)methyl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid is sourced from PubChem (CID 142312213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).