[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl] hydrogen phosphate

C35H40N2O16P2 — CID 10441463

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl] hydrogen phosphate (PubChem CID 10441463) has the molecular formula C35H40N2O16P2 and a molecular weight of 806.65 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)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] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl] hydrogen phosphate
• PubChem CID: 10441463
• Molecular Formula: C35H40N2O16P2
• Molecular Weight: 806.65 g/mol
• Exact Mass: 806.19
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl] hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3OCC(OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C35H40N2O16P2/c38-28-16-17-37(35(41)36-28)33-30(40)29(39)26(51-33)22-50-54(42,43)53-55(44,45)52-34-32(48-20-25-14-8-3-9-15-25)31(47-19-24-12-6-2-7-13-24)27(21-49-34)46-18-23-10-4-1-5-11-23/h1-17,26-27,29-34,39-40H,18-22H2,(H,42,43)(H,44,45)(H,36,38,41)/t26-,27?,29-,30-,31+,32-,33-,34?/m1/s1
• InChIKey: OKNNPUZFCUFQCQ-CLOWFYFWSA-N
• XLogP: 2.52
• TPSA: 243.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.65
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)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] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl] hydrogen phosphate (CID 10441463) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)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] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)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] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl] hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3OCC(OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[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] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl] hydrogen phosphate?

The InChIKey is OKNNPUZFCUFQCQ-CLOWFYFWSA-N. The full InChI is InChI=1S/C35H40N2O16P2/c38-28-16-17-37(35(41)36-28)33-30(40)29(39)26(51-33)22-50-54(42,43)53-55(44,45)52-34-32(48-20-25-14-8-3-9-15-25)31(47-19-24-12-6-2-7-13-24)27(21-49-34)46-18-23-10-4-1-5-11-23/h1-17,26-27,29-34,39-40H,18-22H2,(H,42,43)(H,44,45)(H,36,38,41)/t26-,27?,29-,30-,31+,32-,33-,34?/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] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl] hydrogen phosphate has a molecular weight of 806.65 g/mol, XLogP of 2.52, 17 rotatable bonds, 5 hydrogen bond donors, and 15 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] [(3R,4S,5S)-3,4,5-tris(phenylmethoxy)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 10441463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).