[[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid

C15H21N3O17P4 — CID 58989267

About [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid

[[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid (PubChem CID 58989267) has the molecular formula C15H21N3O17P4 and a molecular weight of 639.23 g/mol. Its IUPAC name is [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid.

Molecular Properties

• Compound Name: [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid
• PubChem CID: 58989267
• Molecular Formula: C15H21N3O17P4
• Molecular Weight: 639.23 g/mol
• Exact Mass: 638.98
• IUPAC Name: [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Nc3ccccc3)C(O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C15H21N3O17P4/c19-11-6-7-18(15(22)16-11)14-13(21)12(20)10(32-14)8-31-37(25,26)34-39(29,30)35-38(27,28)33-36(23,24)17-9-4-2-1-3-5-9/h1-7,10,12-14,20-21H,8H2,(H,25,26)(H,27,28)(H,29,30)(H,16,19,22)(H2,17,23,24)/t10-,12?,13+,14-/m1/s1
• InChIKey: WHQCTZYNSHBNQH-KVYFJXEBSA-N
• XLogP: -0.26
• TPSA: 302.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.23
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid?

The IUPAC name of [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid (CID 58989267) is [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid.

What is the SMILES notation for [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid?

The canonical SMILES for [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Nc3ccccc3)C(O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid?

The InChIKey is WHQCTZYNSHBNQH-KVYFJXEBSA-N. The full InChI is InChI=1S/C15H21N3O17P4/c19-11-6-7-18(15(22)16-11)14-13(21)12(20)10(32-14)8-31-37(25,26)34-39(29,30)35-38(27,28)33-36(23,24)17-9-4-2-1-3-5-9/h1-7,10,12-14,20-21H,8H2,(H,25,26)(H,27,28)(H,29,30)(H,16,19,22)(H2,17,23,24)/t10-,12?,13+,14-/m1/s1.

What are the key properties of [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid?

[[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid has a molecular weight of 639.23 g/mol, XLogP of -0.26, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid is sourced from PubChem (CID 58989267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).