1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea

C47H55N6O10PS — CID 101449387

About 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea

1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 101449387) has the molecular formula C47H55N6O10PS and a molecular weight of 927.03 g/mol. Its IUPAC name is 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea
• PubChem CID: 101449387
• Molecular Formula: C47H55N6O10PS
• Molecular Weight: 927.03 g/mol
• Exact Mass: 926.34
• IUPAC Name: 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H55N6O10PS/c1-32(2)53(33(3)4)64(61-29-11-27-48)63-41-30-44(52-28-26-43(50-46(52)55)49-45(54)51-65(56,57)40-24-14-34(5)15-25-40)62-42(41)31-60-47(35-12-9-8-10-13-35,36-16-20-38(58-6)21-17-36)37-18-22-39(59-7)23-19-37/h8-10,12-26,28,32-33,41-42,44H,11,29-31H2,1-7H3,(H2,49,50,51,54,55)/t41-,42+,44+,64?/m0/s1
• InChIKey: SSEBRJWDLPLFLC-SDNJGBRXSA-N
• XLogP: 8.04
• TPSA: 192.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.03
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea?

The IUPAC name of 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea (CID 101449387) is 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea.

What is the SMILES notation for 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea?

The canonical SMILES for 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea?

The InChIKey is SSEBRJWDLPLFLC-SDNJGBRXSA-N. The full InChI is InChI=1S/C47H55N6O10PS/c1-32(2)53(33(3)4)64(61-29-11-27-48)63-41-30-44(52-28-26-43(50-46(52)55)49-45(54)51-65(56,57)40-24-14-34(5)15-25-40)62-42(41)31-60-47(35-12-9-8-10-13-35,36-16-20-38(58-6)21-17-36)37-18-22-39(59-7)23-19-37/h8-10,12-26,28,32-33,41-42,44H,11,29-31H2,1-7H3,(H2,49,50,51,54,55)/t41-,42+,44+,64?/m0/s1.

What are the key properties of 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea?

1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 927.03 g/mol, XLogP of 8.04, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 101449387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).