2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid

C13H21N2O18P3 — CID 175325848

About 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid

2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid (PubChem CID 175325848) has the molecular formula C13H21N2O18P3 and a molecular weight of 586.23 g/mol. Its IUPAC name is 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid
• PubChem CID: 175325848
• Molecular Formula: C13H21N2O18P3
• Molecular Weight: 586.23 g/mol
• Exact Mass: 586.00
• IUPAC Name: 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid
• SMILES: O=C(O)COCCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H21N2O18P3/c16-8(17)5-29-2-1-6-3-15(13(21)14-11(6)20)12-10(19)9(18)7(31-12)4-30-35(25,26)33-36(27,28)32-34(22,23)24/h3,7,9-10,12,18-19H,1-2,4-5H2,(H,16,17)(H,25,26)(H,27,28)(H,14,20,21)(H2,22,23,24)/t7-,9-,10-,12-/m1/s1
• InChIKey: QASIWLDWBURCTH-UGKPPGOTSA-N
• XLogP: -2.86
• TPSA: 310.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.23
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid?

The IUPAC name of 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid (CID 175325848) is 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid is O=C(O)COCCc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid?

The InChIKey is QASIWLDWBURCTH-UGKPPGOTSA-N. The full InChI is InChI=1S/C13H21N2O18P3/c16-8(17)5-29-2-1-6-3-15(13(21)14-11(6)20)12-10(19)9(18)7(31-12)4-30-35(25,26)33-36(27,28)32-34(22,23)24/h3,7,9-10,12,18-19H,1-2,4-5H2,(H,16,17)(H,25,26)(H,27,28)(H,14,20,21)(H2,22,23,24)/t7-,9-,10-,12-/m1/s1.

What are the key properties of 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid?

2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid has a molecular weight of 586.23 g/mol, XLogP of -2.86, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid is sourced from PubChem (CID 175325848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).