[2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C20H35N2O9P — CID 123882493

About [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 123882493) has the molecular formula C20H35N2O9P and a molecular weight of 478.48 g/mol. Its IUPAC name is [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 123882493
• Molecular Formula: C20H35N2O9P
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.21
• IUPAC Name: [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(C)(OP(=O)(O)C(C)(O)CC)C(C)C1OC(c2cn(C)c(=O)n(C)c2=O)C(O)C1O
• InChI: InChI=1S/C20H35N2O9P/c1-8-19(4,31-32(28,29)20(5,27)9-2)11(3)15-13(23)14(24)16(30-15)12-10-21(6)18(26)22(7)17(12)25/h10-11,13-16,23-24,27H,8-9H2,1-7H3,(H,28,29)
• InChIKey: KVQQRFNABJIYJO-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 160.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 123882493) is [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

What is the SMILES notation for [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The canonical SMILES for [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(OP(=O)(O)C(C)(O)CC)C(C)C1OC(c2cn(C)c(=O)n(C)c2=O)C(O)C1O.

What is the InChIKey of [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The InChIKey is KVQQRFNABJIYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N2O9P/c1-8-19(4,31-32(28,29)20(5,27)9-2)11(3)15-13(23)14(24)16(30-15)12-10-21(6)18(26)22(7)17(12)25/h10-11,13-16,23-24,27H,8-9H2,1-7H3,(H,28,29).

What are the key properties of [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

[2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 478.48 g/mol, XLogP of 0.37, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-3-methylpentan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 123882493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).