[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium

C42H53N5O9P+ — CID 99658157

About [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium

[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium (PubChem CID 99658157) has the molecular formula C42H53N5O9P+ and a molecular weight of 802.89 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium
• PubChem CID: 99658157
• Molecular Formula: C42H53N5O9P+
• Molecular Weight: 802.89 g/mol
• Exact Mass: 802.36
• IUPAC Name: [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@@H](OC)[C@@H]2O[P+](O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H52N5O9P/c1-28(2)47(29(3)4)57(50,26-12-24-43)56-38-36(55-40(39(38)53-8)46-25-23-37(44-30(5)48)45-41(46)49)27-54-42(31-13-10-9-11-14-31,32-15-19-34(51-6)20-16-32)33-17-21-35(52-7)22-18-33/h9-11,13-23,25,28-29,36,38-40,50H,12,26-27H2,1-8H3/p+1/t36-,38-,39+,40-,57?/m1/s1
• InChIKey: NOFBQPTXXVNRDM-MNVCMFJRSA-O
• XLogP: 6.31
• TPSA: 166.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.89
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

The IUPAC name of [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium (CID 99658157) is [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

The canonical SMILES for [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@@H](OC)[C@@H]2O[P+](O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

The InChIKey is NOFBQPTXXVNRDM-MNVCMFJRSA-O. The full InChI is InChI=1S/C42H52N5O9P/c1-28(2)47(29(3)4)57(50,26-12-24-43)56-38-36(55-40(39(38)53-8)46-25-23-37(44-30(5)48)45-41(46)49)27-54-42(31-13-10-9-11-14-31,32-15-19-34(51-6)20-16-32)33-17-21-35(52-7)22-18-33/h9-11,13-23,25,28-29,36,38-40,50H,12,26-27H2,1-8H3/p+1/t36-,38-,39+,40-,57?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium has a molecular weight of 802.89 g/mol, XLogP of 6.31, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium is sourced from PubChem (CID 99658157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).