[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H15N2O14P3S — CID 87221305

About [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 87221305) has the molecular formula C9H15N2O14P3S and a molecular weight of 500.21 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 87221305
• Molecular Formula: C9H15N2O14P3S
• Molecular Weight: 500.21 g/mol
• Exact Mass: 499.95
• IUPAC Name: [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2S)c(=O)[nH]1
• InChI: InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(14)10-5)8-7(29)6(13)4(23-8)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,4,6-8,13,29H,3H2,(H,18,19)(H,20,21)(H,10,12,14)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
• InChIKey: VWYCPQSMOMLXEF-XVFCMESISA-N
• XLogP: -1.56
• TPSA: 244.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.21
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 87221305) is [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2S)c(=O)[nH]1.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is VWYCPQSMOMLXEF-XVFCMESISA-N. The full InChI is InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(14)10-5)8-7(29)6(13)4(23-8)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,4,6-8,13,29H,3H2,(H,18,19)(H,20,21)(H,10,12,14)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 500.21 g/mol, XLogP of -1.56, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87221305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).