[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]oxan-2-yl] hydrogen phosphate

C32H44N2O20P2 — CID 11506147

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]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,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]oxan-2-yl] hydrogen phosphate (PubChem CID 11506147) has the molecular formula C32H44N2O20P2 and a molecular weight of 838.65 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,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]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,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]oxan-2-yl] hydrogen phosphate
• PubChem CID: 11506147
• Molecular Formula: C32H44N2O20P2
• Molecular Weight: 838.65 g/mol
• Exact Mass: 838.20
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]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](COCCOCCOCCOCc4ccc5ccccc5c4)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C32H44N2O20P2/c35-24-7-8-34(32(41)33-24)30-28(39)26(37)23(51-30)18-50-55(42,43)54-56(44,45)53-31-29(40)27(38)25(36)22(52-31)17-49-14-12-47-10-9-46-11-13-48-16-19-5-6-20-3-1-2-4-21(20)15-19/h1-8,15,22-23,25-31,36-40H,9-14,16-18H2,(H,42,43)(H,44,45)(H,33,35,41)/t22-,23-,25+,26-,27+,28-,29-,30-,31-/m1/s1
• InChIKey: DLIIRGQJAJBNLE-NEFXHCJRSA-N
• XLogP: -1.37
• TPSA: 313.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.65
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]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,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]oxan-2-yl] hydrogen phosphate (CID 11506147) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]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,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]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,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]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](COCCOCCOCCOCc4ccc5ccccc5c4)[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,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]oxan-2-yl] hydrogen phosphate?

The InChIKey is DLIIRGQJAJBNLE-NEFXHCJRSA-N. The full InChI is InChI=1S/C32H44N2O20P2/c35-24-7-8-34(32(41)33-24)30-28(39)26(37)23(51-30)18-50-55(42,43)54-56(44,45)53-31-29(40)27(38)25(36)22(52-31)17-49-14-12-47-10-9-46-11-13-48-16-19-5-6-20-3-1-2-4-21(20)15-19/h1-8,15,22-23,25-31,36-40H,9-14,16-18H2,(H,42,43)(H,44,45)(H,33,35,41)/t22-,23-,25+,26-,27+,28-,29-,30-,31-/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,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]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,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]oxan-2-yl] hydrogen phosphate has a molecular weight of 838.65 g/mol, XLogP of -1.37, 21 rotatable bonds, 8 hydrogen bond donors, and 19 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,6R)-3,4,5-trihydroxy-6-[2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxymethyl]oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 11506147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).