2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid

C11H15N2O11P — CID 50942371

About 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid

2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (PubChem CID 50942371) has the molecular formula C11H15N2O11P and a molecular weight of 382.22 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
• PubChem CID: 50942371
• Molecular Formula: C11H15N2O11P
• Molecular Weight: 382.22 g/mol
• Exact Mass: 382.04
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
• SMILES: O=C(O)C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C11H15N2O11P/c14-5-1-2-13(11(19)12-5)8-7(16)6(15)4(24-8)3-23-10(9(17)18)25(20,21)22/h1-2,4,6-8,10,15-16H,3H2,(H,17,18)(H,12,14,19)(H2,20,21,22)/t4-,6-,7-,8-,10?/m1/s1
• InChIKey: ZDQJOISMDODNLK-OYMHBMIISA-N
• XLogP: -3.24
• TPSA: 208.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.22
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (CID 50942371) is 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.

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

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is O=C(O)C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)P(=O)(O)O.

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

The InChIKey is ZDQJOISMDODNLK-OYMHBMIISA-N. The full InChI is InChI=1S/C11H15N2O11P/c14-5-1-2-13(11(19)12-5)8-7(16)6(15)4(24-8)3-23-10(9(17)18)25(20,21)22/h1-2,4,6-8,10,15-16H,3H2,(H,17,18)(H,12,14,19)(H2,20,21,22)/t4-,6-,7-,8-,10?/m1/s1.

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

2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid has a molecular weight of 382.22 g/mol, XLogP of -3.24, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is sourced from PubChem (CID 50942371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).