3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid

C19H34N3O8P — CID 123560140

About 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid

3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 123560140) has the molecular formula C19H34N3O8P and a molecular weight of 463.47 g/mol. Its IUPAC name is 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

• Compound Name: 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
• PubChem CID: 123560140
• Molecular Formula: C19H34N3O8P
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.21
• IUPAC Name: 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
• SMILES: CCC(CC)(CC1OC(n2cc(C)c(N)nc2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC
• InChI: InChI=1S/C19H34N3O8P/c1-6-18(5,26)31(27,28)30-19(7-2,8-3)9-12-13(23)14(24)16(29-12)22-10-11(4)15(20)21-17(22)25/h10,12-14,16,23-24,26H,6-9H2,1-5H3,(H,27,28)(H2,20,21,25)
• InChIKey: YVUKSKVTTFWWRM-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 177.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
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 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

The IUPAC name of 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 123560140) is 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid.

What is the SMILES notation for 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

The canonical SMILES for 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(CC)(CC1OC(n2cc(C)c(N)nc2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC.

What is the InChIKey of 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

The InChIKey is YVUKSKVTTFWWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N3O8P/c1-6-18(5,26)31(27,28)30-19(7-2,8-3)9-12-13(23)14(24)16(29-12)22-10-11(4)15(20)21-17(22)25/h10,12-14,16,23-24,26H,6-9H2,1-5H3,(H,27,28)(H2,20,21,25).

What are the key properties of 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid?

3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 463.47 g/mol, XLogP of 1.02, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 123560140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).