[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid

C17H26N2O18P2S — CID 132542158

About [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid

[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid (PubChem CID 132542158) has the molecular formula C17H26N2O18P2S and a molecular weight of 640.41 g/mol. Its IUPAC name is [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid
• PubChem CID: 132542158
• Molecular Formula: C17H26N2O18P2S
• Molecular Weight: 640.41 g/mol
• Exact Mass: 640.04
• IUPAC Name: [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid
• SMILES: CS(=O)(=O)/C(=C1/O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H26N2O18P2S/c1-40(32,33)16(14-11(25)10(24)13(36-14)6(21)4-20)38(28,29)37-39(30,31)34-5-7-9(23)12(26)15(35-7)19-3-2-8(22)18-17(19)27/h2-3,6-7,9-13,15,20-21,23-26H,4-5H2,1H3,(H,28,29)(H,30,31)(H,18,22,27)/b16-14+/t6-,7-,9-,10-,11-,12-,13+,15-/m1/s1
• InChIKey: JSCSRADBYXEBAT-CBPCDXQUSA-N
• XLogP: -4.84
• TPSA: 321.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.41
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	9
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 [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid?

The IUPAC name of [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid (CID 132542158) is [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid.

What is the SMILES notation for [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid?

The canonical SMILES for [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid is CS(=O)(=O)/C(=C1/O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid?

The InChIKey is JSCSRADBYXEBAT-CBPCDXQUSA-N. The full InChI is InChI=1S/C17H26N2O18P2S/c1-40(32,33)16(14-11(25)10(24)13(36-14)6(21)4-20)38(28,29)37-39(30,31)34-5-7-9(23)12(26)15(35-7)19-3-2-8(22)18-17(19)27/h2-3,6-7,9-13,15,20-21,23-26H,4-5H2,1H3,(H,28,29)(H,30,31)(H,18,22,27)/b16-14+/t6-,7-,9-,10-,11-,12-,13+,15-/m1/s1.

What are the key properties of [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid?

[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid has a molecular weight of 640.41 g/mol, XLogP of -4.84, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]-methylsulfonylmethyl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid is sourced from PubChem (CID 132542158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).