3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C48H54N5O10PS — CID 56652478

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 56652478) has the molecular formula C48H54N5O10PS and a molecular weight of 924.03 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 56652478
• Molecular Formula: C48H54N5O10PS
• Molecular Weight: 924.03 g/mol
• Exact Mass: 923.33
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(-c4nc5cc(OC)c(OC)cc5s4)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H54N5O10PS/c1-30(2)53(31(3)4)64(61-24-12-23-49)63-41-27-44(52-28-37(45(54)51-47(52)55)46-50-38-25-39(58-7)40(59-8)26-43(38)65-46)62-42(41)29-60-48(32-13-10-9-11-14-32,33-15-19-35(56-5)20-16-33)34-17-21-36(57-6)22-18-34/h9-11,13-22,25-26,28,30-31,41-42,44H,12,24,27,29H2,1-8H3,(H,51,54,55)/t41-,42+,44+,64?/m0/s1
• InChIKey: KIFKPPKVCZZVLS-SDNJGBRXSA-N
• XLogP: 8.81
• TPSA: 168.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.03
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 56652478) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(-c4nc5cc(OC)c(OC)cc5s4)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is KIFKPPKVCZZVLS-SDNJGBRXSA-N. The full InChI is InChI=1S/C48H54N5O10PS/c1-30(2)53(31(3)4)64(61-24-12-23-49)63-41-27-44(52-28-37(45(54)51-47(52)55)46-50-38-25-39(58-7)40(59-8)26-43(38)65-46)62-42(41)29-60-48(32-13-10-9-11-14-32,33-15-19-35(56-5)20-16-33)34-17-21-36(57-6)22-18-34/h9-11,13-22,25-26,28,30-31,41-42,44H,12,24,27,29H2,1-8H3,(H,51,54,55)/t41-,42+,44+,64?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 924.03 g/mol, XLogP of 8.81, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 56652478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).