[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid

C54H55N11O10P2 — CID 166099186

About [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid

[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid (PubChem CID 166099186) has the molecular formula C54H55N11O10P2 and a molecular weight of 1080.05 g/mol. Its IUPAC name is [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid.

Molecular Properties

• Compound Name: [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid
• PubChem CID: 166099186
• Molecular Formula: C54H55N11O10P2
• Molecular Weight: 1080.05 g/mol
• Exact Mass: 1079.36
• IUPAC Name: [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid
• SMILES: CN(C)P(=O)(OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1)N1C[C@@H](CP(=O)(O)O)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C1
• InChI: InChI=1S/C54H55N11O10P2/c1-61(2)77(72,63-31-44(35-76(69,70)71)75-47(33-63)64-29-28-45(59-53(64)68)58-51(66)38-18-8-3-9-19-38)73-34-43-30-62(54(40-22-12-5-13-23-40,41-24-14-6-15-25-41)42-26-16-7-17-27-42)32-46(74-43)65-37-57-48-49(55-36-56-50(48)65)60-52(67)39-20-10-4-11-21-39/h3-29,36-37,43-44,46-47H,30-35H2,1-2H3,(H2,69,70,71)(H,55,56,60,67)(H,58,59,66,68)/t43-,44-,46+,47+,77?/m0/s1
• InChIKey: REOQLGCIOZXODA-VXBSUSINSA-N
• XLogP: 6.84
• TPSA: 248.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.05
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid?

The IUPAC name of [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid (CID 166099186) is [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid.

What is the SMILES notation for [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid?

The canonical SMILES for [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid is CN(C)P(=O)(OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1)N1C[C@@H](CP(=O)(O)O)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C1.

What is the InChIKey of [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid?

The InChIKey is REOQLGCIOZXODA-VXBSUSINSA-N. The full InChI is InChI=1S/C54H55N11O10P2/c1-61(2)77(72,63-31-44(35-76(69,70)71)75-47(33-63)64-29-28-45(59-53(64)68)58-51(66)38-18-8-3-9-19-38)73-34-43-30-62(54(40-22-12-5-13-23-40,41-24-14-6-15-25-41)42-26-16-7-17-27-42)32-46(74-43)65-37-57-48-49(55-36-56-50(48)65)60-52(67)39-20-10-4-11-21-39/h3-29,36-37,43-44,46-47H,30-35H2,1-2H3,(H2,69,70,71)(H,55,56,60,67)(H,58,59,66,68)/t43-,44-,46+,47+,77?/m0/s1.

What are the key properties of [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid?

[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid has a molecular weight of 1080.05 g/mol, XLogP of 6.84, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid is sourced from PubChem (CID 166099186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).