[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate

C27H24N2O14P2-2 — CID 58989323

About [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate

[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate (PubChem CID 58989323) has the molecular formula C27H24N2O14P2-2 and a molecular weight of 662.44 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate
• PubChem CID: 58989323
• Molecular Formula: C27H24N2O14P2-2
• Molecular Weight: 662.44 g/mol
• Exact Mass: 662.07
• IUPAC Name: [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate
• SMILES: O=C(Oc1ccccc1)OC1[C@@H](COP(=O)([O-])OP(=O)([O-])OCc2ccc3ccccc3c2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O
• InChI: InChI=1S/C27H26N2O14P2/c30-22-12-13-29(26(32)28-22)25-23(31)24(42-27(33)40-20-8-2-1-3-9-20)21(41-25)16-39-45(36,37)43-44(34,35)38-15-17-10-11-18-6-4-5-7-19(18)14-17/h1-14,21,23-25,31H,15-16H2,(H,34,35)(H,36,37)(H,28,30,32)/p-2/t21-,23+,24?,25-/m1/s1
• InChIKey: OBJYCNZDQBLEAQ-AMXQZFSZSA-L
• XLogP: 1.72
• TPSA: 227.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.44
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate (CID 58989323) is [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate is O=C(Oc1ccccc1)OC1[C@@H](COP(=O)([O-])OP(=O)([O-])OCc2ccc3ccccc3c2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O.

What is the InChIKey of [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate?

The InChIKey is OBJYCNZDQBLEAQ-AMXQZFSZSA-L. The full InChI is InChI=1S/C27H26N2O14P2/c30-22-12-13-29(26(32)28-22)25-23(31)24(42-27(33)40-20-8-2-1-3-9-20)21(41-25)16-39-45(36,37)43-44(34,35)38-15-17-10-11-18-6-4-5-7-19(18)14-17/h1-14,21,23-25,31H,15-16H2,(H,34,35)(H,36,37)(H,28,30,32)/p-2/t21-,23+,24?,25-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate?

[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate has a molecular weight of 662.44 g/mol, XLogP of 1.72, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate is sourced from PubChem (CID 58989323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).