[(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

C32H39N4O19P3 — CID 118284182

About [(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

[(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 118284182) has the molecular formula C32H39N4O19P3 and a molecular weight of 876.59 g/mol. Its IUPAC name is [(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 118284182
• Molecular Formula: C32H39N4O19P3
• Molecular Weight: 876.59 g/mol
• Exact Mass: 876.14
• IUPAC Name: [(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: C#CCCCCC#Cc1cn([C@H]2CC(OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)CC3OP(=O)(O)OCc3ccco3)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C32H39N4O19P3/c1-3-4-5-6-7-8-10-21-16-36(32(40)34-30(21)38)28-14-23(25(52-28)18-49-56(41,42)43)55-58(46,47)51-19-26-24(54-57(44,45)50-17-22-11-9-12-48-22)13-27(53-26)35-15-20(2)29(37)33-31(35)39/h1,9,11-12,15-16,23-28H,4-7,13-14,17-19H2,2H3,(H,44,45)(H,46,47)(H,33,37,39)(H,34,38,40)(H2,41,42,43)/t23?,24?,25-,26-,27-,28-/m1/s1
• InChIKey: CCOOVQPEYYOHSI-JKXUJLOOSA-N
• XLogP: 1.42
• TPSA: 319.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.59
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (CID 118284182) is [(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is C#CCCCCC#Cc1cn([C@H]2CC(OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)CC3OP(=O)(O)OCc3ccco3)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is CCOOVQPEYYOHSI-JKXUJLOOSA-N. The full InChI is InChI=1S/C32H39N4O19P3/c1-3-4-5-6-7-8-10-21-16-36(32(40)34-30(21)38)28-14-23(25(52-28)18-49-56(41,42)43)55-58(46,47)51-19-26-24(54-57(44,45)50-17-22-11-9-12-48-22)13-27(53-26)35-15-20(2)29(37)33-31(35)39/h1,9,11-12,15-16,23-28H,4-7,13-14,17-19H2,2H3,(H,44,45)(H,46,47)(H,33,37,39)(H,34,38,40)(H2,41,42,43)/t23?,24?,25-,26-,27-,28-/m1/s1.

What are the key properties of [(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

[(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 876.59 g/mol, XLogP of 1.42, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 118284182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).