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

C20H27N3O16P2S2 — CID 11542245

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

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(pyridin-2-yldisulfanyl)methyl]oxan-2-yl] hydrogen phosphate (PubChem CID 11542245) has the molecular formula C20H27N3O16P2S2 and a molecular weight of 691.52 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(pyridin-2-yldisulfanyl)methyl]oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(pyridin-2-yldisulfanyl)methyl]oxan-2-yl] hydrogen phosphate
• PubChem CID: 11542245
• Molecular Formula: C20H27N3O16P2S2
• Molecular Weight: 691.52 g/mol
• Exact Mass: 691.03
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(pyridin-2-yldisulfanyl)methyl]oxan-2-yl] hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CSSc4ccccn4)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C20H27N3O16P2S2/c24-11-4-6-23(20(30)22-11)18-16(28)13(25)9(36-18)7-35-40(31,32)39-41(33,34)38-19-17(29)15(27)14(26)10(37-19)8-42-43-12-3-1-2-5-21-12/h1-6,9-10,13-19,25-29H,7-8H2,(H,31,32)(H,33,34)(H,22,24,30)/t9-,10-,13-,14+,15+,16-,17-,18-,19-/m1/s1
• InChIKey: CGQMDMGNWCMZFA-ONRKSQLCSA-N
• XLogP: -1.95
• TPSA: 289.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.52
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(pyridin-2-yldisulfanyl)methyl]oxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(pyridin-2-yldisulfanyl)methyl]oxan-2-yl] hydrogen phosphate (CID 11542245) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(pyridin-2-yldisulfanyl)methyl]oxan-2-yl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(pyridin-2-yldisulfanyl)methyl]oxan-2-yl] hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CSSc4ccccn4)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

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

The InChIKey is CGQMDMGNWCMZFA-ONRKSQLCSA-N. The full InChI is InChI=1S/C20H27N3O16P2S2/c24-11-4-6-23(20(30)22-11)18-16(28)13(25)9(36-18)7-35-40(31,32)39-41(33,34)38-19-17(29)15(27)14(26)10(37-19)8-42-43-12-3-1-2-5-21-12/h1-6,9-10,13-19,25-29H,7-8H2,(H,31,32)(H,33,34)(H,22,24,30)/t9-,10-,13-,14+,15+,16-,17-,18-,19-/m1/s1.

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

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(pyridin-2-yldisulfanyl)methyl]oxan-2-yl] hydrogen phosphate has a molecular weight of 691.52 g/mol, XLogP of -1.95, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(pyridin-2-yldisulfanyl)methyl]oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 11542245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).