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

C18H26N2O17P2 — CID 158873243

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

[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4S,5R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 158873243) has the molecular formula C18H26N2O17P2 and a molecular weight of 604.35 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4S,5R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4S,5R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate
• PubChem CID: 158873243
• Molecular Formula: C18H26N2O17P2
• Molecular Weight: 604.35 g/mol
• Exact Mass: 604.07
• IUPAC Name: [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4S,5R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate
• SMILES: C#CCOCC1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H26N2O17P2/c1-2-5-32-6-8-11(22)13(24)15(26)17(35-8)36-39(30,31)37-38(28,29)33-7-9-12(23)14(25)16(34-9)20-4-3-10(21)19-18(20)27/h1,3-4,8-9,11-17,22-26H,5-7H2,(H,28,29)(H,30,31)(H,19,21,27)/t8?,9-,11+,12+,13+,14?,15?,16-,17?/m1/s1
• InChIKey: XYMFOCSEOCYKCW-KZKXIMGOSA-N
• XLogP: -4.14
• TPSA: 285.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.35
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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] [(4S,5R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4S,5R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate (CID 158873243) is [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4S,5R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4S,5R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate is C#CCOCC1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O.

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

The InChIKey is XYMFOCSEOCYKCW-KZKXIMGOSA-N. The full InChI is InChI=1S/C18H26N2O17P2/c1-2-5-32-6-8-11(22)13(24)15(26)17(35-8)36-39(30,31)37-38(28,29)33-7-9-12(23)14(25)16(34-9)20-4-3-10(21)19-18(20)27/h1,3-4,8-9,11-17,22-26H,5-7H2,(H,28,29)(H,30,31)(H,19,21,27)/t8?,9-,11+,12+,13+,14?,15?,16-,17?/m1/s1.

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

[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4S,5R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 604.35 g/mol, XLogP of -4.14, 11 rotatable bonds, 8 hydrogen bond donors, and 16 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] [(4S,5R)-3,4,5-trihydroxy-6-(prop-2-ynoxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 158873243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).