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

C23H24N3O11P — CID 162669019

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

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-phenoxyphenyl)methyl]phosphonic acid (PubChem CID 162669019) has the molecular formula C23H24N3O11P and a molecular weight of 549.43 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-phenoxyphenyl)methyl]phosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-phenoxyphenyl)methyl]phosphonic acid
• PubChem CID: 162669019
• Molecular Formula: C23H24N3O11P
• Molecular Weight: 549.43 g/mol
• Exact Mass: 549.11
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-phenoxyphenyl)methyl]phosphonic acid
• SMILES: O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(c1cccc(Oc2ccccc2)c1)P(=O)(O)O
• InChI: InChI=1S/C23H24N3O11P/c27-17-9-10-26(22(30)25-17)20-19(29)18(28)16(36-20)12-24-23(31)37-21(38(32,33)34)13-5-4-8-15(11-13)35-14-6-2-1-3-7-14/h1-11,16,18-21,28-29H,12H2,(H,24,31)(H,25,27,30)(H2,32,33,34)/t16-,18-,19-,20-,21?/m1/s1
• InChIKey: DGEMSRIKHTVKJT-LIDDZCSYSA-N
• XLogP: 0.55
• TPSA: 209.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	0.55
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-phenoxyphenyl)methyl]phosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-phenoxyphenyl)methyl]phosphonic acid (CID 162669019) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-phenoxyphenyl)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-phenoxyphenyl)methyl]phosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-phenoxyphenyl)methyl]phosphonic acid is O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OC(c1cccc(Oc2ccccc2)c1)P(=O)(O)O.

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

The InChIKey is DGEMSRIKHTVKJT-LIDDZCSYSA-N. The full InChI is InChI=1S/C23H24N3O11P/c27-17-9-10-26(22(30)25-17)20-19(29)18(28)16(36-20)12-24-23(31)37-21(38(32,33)34)13-5-4-8-15(11-13)35-14-6-2-1-3-7-14/h1-11,16,18-21,28-29H,12H2,(H,24,31)(H,25,27,30)(H2,32,33,34)/t16-,18-,19-,20-,21?/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-phenoxyphenyl)methyl]phosphonic acid?

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-phenoxyphenyl)methyl]phosphonic acid has a molecular weight of 549.43 g/mol, XLogP of 0.55, 8 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-phenoxyphenyl)methyl]phosphonic acid is sourced from PubChem (CID 162669019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).