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

C18H22N3O11P — CID 162660446

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

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-methoxyphenyl)methyl]phosphonic acid (PubChem CID 162660446) has the molecular formula C18H22N3O11P and a molecular weight of 487.36 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-methoxyphenyl)methyl]phosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-methoxyphenyl)methyl]phosphonic acid
• PubChem CID: 162660446
• Molecular Formula: C18H22N3O11P
• Molecular Weight: 487.36 g/mol
• Exact Mass: 487.10
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-methoxyphenyl)methyl]phosphonic acid
• SMILES: COc1cccc(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/C18H22N3O11P/c1-30-10-4-2-3-9(7-10)16(33(27,28)29)32-18(26)19-8-11-13(23)14(24)15(31-11)21-6-5-12(22)20-17(21)25/h2-7,11,13-16,23-24H,8H2,1H3,(H,19,26)(H,20,22,25)(H2,27,28,29)/t11-,13-,14-,15-,16?/m1/s1
• InChIKey: UBRBMNJYBVBEIX-ALTVCHKUSA-N
• XLogP: -1.23
• TPSA: 209.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.36
LogP ≤ 5	-1.23
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-methoxyphenyl)methyl]phosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-methoxyphenyl)methyl]phosphonic acid (CID 162660446) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-methoxyphenyl)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-methoxyphenyl)methyl]phosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-methoxyphenyl)methyl]phosphonic acid is COc1cccc(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-methoxyphenyl)methyl]phosphonic acid?

The InChIKey is UBRBMNJYBVBEIX-ALTVCHKUSA-N. The full InChI is InChI=1S/C18H22N3O11P/c1-30-10-4-2-3-9(7-10)16(33(27,28)29)32-18(26)19-8-11-13(23)14(24)15(31-11)21-6-5-12(22)20-17(21)25/h2-7,11,13-16,23-24H,8H2,1H3,(H,19,26)(H,20,22,25)(H2,27,28,29)/t11-,13-,14-,15-,16?/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-methoxyphenyl)methyl]phosphonic acid?

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy-(3-methoxyphenyl)methyl]phosphonic acid has a molecular weight of 487.36 g/mol, XLogP of -1.23, 7 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-methoxyphenyl)methyl]phosphonic acid is sourced from PubChem (CID 162660446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).