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

C17H28N3O20P3 — CID 56944549

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

[(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 56944549) has the molecular formula C17H28N3O20P3 and a molecular weight of 687.33 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 56944549
• Molecular Formula: C17H28N3O20P3
• Molecular Weight: 687.33 g/mol
• Exact Mass: 687.05
• IUPAC Name: [(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2S,3R,4S,5S)-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](O)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)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,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m0/s1
• InChIKey: OGVYJNPFVHQJJS-AFANYGKLSA-N
• XLogP: -4.53
• TPSA: 352.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.33
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 56944549) is [(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2S,3R,4S,5S)-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](O)[C@H]1OP(=O)(O)O.

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

The InChIKey is OGVYJNPFVHQJJS-AFANYGKLSA-N. The full InChI is InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)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,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m0/s1.

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

[(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 687.33 g/mol, XLogP of -4.53, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 56944549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).