[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid

C18H23N3O12P2 — CID 21059448

About [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid

[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid (PubChem CID 21059448) has the molecular formula C18H23N3O12P2 and a molecular weight of 535.34 g/mol. Its IUPAC name is [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid.

Molecular Properties

• Compound Name: [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid
• PubChem CID: 21059448
• Molecular Formula: C18H23N3O12P2
• Molecular Weight: 535.34 g/mol
• Exact Mass: 535.08
• IUPAC Name: [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid
• SMILES: CCP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)Nc2ccccc2)C1O
• InChI: InChI=1S/C18H23N3O12P2/c1-2-34(26,27)33-35(28,29)30-10-12-14(23)15(32-18(25)19-11-6-4-3-5-7-11)16(31-12)21-9-8-13(22)20-17(21)24/h3-9,12,14-16,23H,2,10H2,1H3,(H,19,25)(H,26,27)(H,28,29)(H,20,22,24)
• InChIKey: JHBDEBUDANDBCQ-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 215.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.34
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
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 [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid?

The IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid (CID 21059448) is [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid.

What is the SMILES notation for [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid?

The canonical SMILES for [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid is CCP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)Nc2ccccc2)C1O.

What is the InChIKey of [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid?

The InChIKey is JHBDEBUDANDBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O12P2/c1-2-34(26,27)33-35(28,29)30-10-12-14(23)15(32-18(25)19-11-6-4-3-5-7-11)16(31-12)21-9-8-13(22)20-17(21)24/h3-9,12,14-16,23H,2,10H2,1H3,(H,19,25)(H,26,27)(H,28,29)(H,20,22,24).

What are the key properties of [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid?

[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid has a molecular weight of 535.34 g/mol, XLogP of 0.75, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid is sourced from PubChem (CID 21059448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).