[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate

C15H23N2O16P2S- — CID 59997798

About [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate

[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate (PubChem CID 59997798) has the molecular formula C15H23N2O16P2S- and a molecular weight of 581.36 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate
• PubChem CID: 59997798
• Molecular Formula: C15H23N2O16P2S-
• Molecular Weight: 581.36 g/mol
• Exact Mass: 581.02
• IUPAC Name: [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])O[C@@H]3OC(CS)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C15H24N2O16P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(30-13)3-29-34(25,26)33-35(27,28)32-14-12(23)10(21)9(20)6(4-36)31-14/h1-2,5-6,8-14,19-23,36H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)/p-1/t5-,6?,8+,9+,10+,11?,12?,13-,14+/m1/s1
• InChIKey: DVXDLZRNGIEPQG-IXUJKARCSA-M
• XLogP: -4.49
• TPSA: 279.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.36
LogP ≤ 5	-4.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate?

The IUPAC name of [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate (CID 59997798) is [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])O[C@@H]3OC(CS)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate?

The InChIKey is DVXDLZRNGIEPQG-IXUJKARCSA-M. The full InChI is InChI=1S/C15H24N2O16P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(30-13)3-29-34(25,26)33-35(27,28)32-14-12(23)10(21)9(20)6(4-36)31-14/h1-2,5-6,8-14,19-23,36H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)/p-1/t5-,6?,8+,9+,10+,11?,12?,13-,14+/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate?

[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate has a molecular weight of 581.36 g/mol, XLogP of -4.49, 9 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl] phosphate is sourced from PubChem (CID 59997798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).