sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate

C46H48N4NaO14PSe — CID 101137514

About sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate

sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate (PubChem CID 101137514) has the molecular formula C46H48N4NaO14PSe and a molecular weight of 1013.83 g/mol. Its IUPAC name is sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate.

Molecular Properties

• Compound Name: sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate
• PubChem CID: 101137514
• Molecular Formula: C46H48N4NaO14PSe
• Molecular Weight: 1013.83 g/mol
• Exact Mass: 1014.20
• IUPAC Name: sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](N3C[C@@](C)([Se]c4ccccc4)C(=O)NC3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.[Na+]
• InChI: InChI=1S/C46H49N4O14PSe.Na/c1-45(66-34-12-8-5-9-13-34)28-50(44(55)48-42(45)53)40-24-35(51)37(62-40)27-61-65(56,57)64-36-25-41(49-23-22-39(52)47-43(49)54)63-38(36)26-60-46(29-10-6-4-7-11-29,30-14-18-32(58-2)19-15-30)31-16-20-33(59-3)21-17-31;/h4-23,35-38,40-41,51H,24-28H2,1-3H3,(H,56,57)(H,47,52,54)(H,48,53,55);/q;+1/p-1/t35-,36-,37+,38+,40+,41+,45+;/m0./s1
• InChIKey: MDCHYUKQNOGRCM-DGIMALELSA-M
• XLogP: 0.37
• TPSA: 229.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.83
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate?

The IUPAC name of sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate (CID 101137514) is sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate.

What is the SMILES notation for sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate?

The canonical SMILES for sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](N3C[C@@](C)([Se]c4ccccc4)C(=O)NC3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.[Na+].

What is the InChIKey of sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate?

The InChIKey is MDCHYUKQNOGRCM-DGIMALELSA-M. The full InChI is InChI=1S/C46H49N4O14PSe.Na/c1-45(66-34-12-8-5-9-13-34)28-50(44(55)48-42(45)53)40-24-35(51)37(62-40)27-61-65(56,57)64-36-25-41(49-23-22-39(52)47-43(49)54)63-38(36)26-60-46(29-10-6-4-7-11-29,30-14-18-32(58-2)19-15-30)31-16-20-33(59-3)21-17-31;/h4-23,35-38,40-41,51H,24-28H2,1-3H3,(H,56,57)(H,47,52,54)(H,48,53,55);/q;+1/p-1/t35-,36-,37+,38+,40+,41+,45+;/m0./s1.

What are the key properties of sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate?

sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate has a molecular weight of 1013.83 g/mol, XLogP of 0.37, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxo-5-phenylselanyl-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-olate is sourced from PubChem (CID 101137514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).