[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid

C20H26N3O11P — CID 162645865

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid (PubChem CID 162645865) has the molecular formula C20H26N3O11P and a molecular weight of 515.41 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid
• PubChem CID: 162645865
• Molecular Formula: C20H26N3O11P
• Molecular Weight: 515.41 g/mol
• Exact Mass: 515.13
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid
• SMILES: CCCOc1cccc(C(OC(=O)NC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)P(=O)(O)O)c1
• InChI: InChI=1S/C20H26N3O11P/c1-2-8-32-12-5-3-4-11(9-12)18(35(29,30)31)34-20(28)21-10-13-15(25)16(26)17(33-13)23-7-6-14(24)22-19(23)27/h3-7,9,13,15-18,25-26H,2,8,10H2,1H3,(H,21,28)(H,22,24,27)(H2,29,30,31)/t13-,15-,16-,17-,18?/m1/s1
• InChIKey: PLZDLIXNBQSXBA-XWEABGILSA-N
• XLogP: -0.45
• TPSA: 209.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.41
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	6
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 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid (CID 162645865) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid is CCCOc1cccc(C(OC(=O)NC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)P(=O)(O)O)c1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid?

The InChIKey is PLZDLIXNBQSXBA-XWEABGILSA-N. The full InChI is InChI=1S/C20H26N3O11P/c1-2-8-32-12-5-3-4-11(9-12)18(35(29,30)31)34-20(28)21-10-13-15(25)16(26)17(33-13)23-7-6-14(24)22-19(23)27/h3-7,9,13,15-18,25-26H,2,8,10H2,1H3,(H,21,28)(H,22,24,27)(H2,29,30,31)/t13-,15-,16-,17-,18?/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid?

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid has a molecular weight of 515.41 g/mol, XLogP of -0.45, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-propoxyphenyl)methyl]phosphonic acid is sourced from PubChem (CID 162645865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).