[5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C19H35N2O9P — CID 123361596

About [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 123361596) has the molecular formula C19H35N2O9P and a molecular weight of 466.47 g/mol. Its IUPAC name is [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 123361596
• Molecular Formula: C19H35N2O9P
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.21
• IUPAC Name: [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(C)(OP(=O)(O)C(C)(O)CC)C(C)C(O)C(O)C(OC)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H35N2O9P/c1-8-18(4,30-31(27,28)19(5,26)9-2)11(3)13(22)14(23)15(29-7)12-10-21(6)17(25)20-16(12)24/h10-11,13-15,22-23,26H,8-9H2,1-7H3,(H,27,28)(H,20,24,25)
• InChIKey: JNHMKWMXKPSFHN-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 171.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 123361596) is [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

What is the SMILES notation for [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The canonical SMILES for [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(OP(=O)(O)C(C)(O)CC)C(C)C(O)C(O)C(OC)c1cn(C)c(=O)[nH]c1=O.

What is the InChIKey of [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

The InChIKey is JNHMKWMXKPSFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N2O9P/c1-8-18(4,30-31(27,28)19(5,26)9-2)11(3)13(22)14(23)15(29-7)12-10-21(6)17(25)20-16(12)24/h10-11,13-15,22-23,26H,8-9H2,1-7H3,(H,27,28)(H,20,24,25).

What are the key properties of [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?

[5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 466.47 g/mol, XLogP of 0.61, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5,6-dihydroxy-7-methoxy-3,4-dimethyl-7-(1-methyl-2,4-dioxopyrimidin-5-yl)heptan-3-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 123361596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).