[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C17H27N3O20P2S — CID 3082012

About [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 3082012) has the molecular formula C17H27N3O20P2S and a molecular weight of 687.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 3082012
• Molecular Formula: C17H27N3O20P2S
• Molecular Weight: 687.42 g/mol
• Exact Mass: 687.04
• IUPAC Name: [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O
• InChI: InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1
• InChIKey: ITVFJXYJMFKBES-ACMLXWNCSA-N
• XLogP: -4.82
• TPSA: 349.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.42
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 3082012) is [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is ITVFJXYJMFKBES-ACMLXWNCSA-N. The full InChI is InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 687.42 g/mol, XLogP of -4.82, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 3082012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).