3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C49H51N4O8PS2 — CID 175675817

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 175675817) has the molecular formula C49H51N4O8PS2 and a molecular weight of 919.07 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-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-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 175675817
• Molecular Formula: C49H51N4O8PS2
• Molecular Weight: 919.07 g/mol
• Exact Mass: 918.29
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#Cc4ccc(-c5cccs5)s4)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/C49H51N4O8PS2/c1-33(2)53(34(3)4)62(59-28-11-27-50)61-42-30-46(52-31-35(47(54)51-48(52)55)15-24-41-25-26-45(64-41)44-14-10-29-63-44)60-43(42)32-58-49(36-12-8-7-9-13-36,37-16-20-39(56-5)21-17-37)38-18-22-40(57-6)23-19-38/h7-10,12-14,16-23,25-26,29,31,33-34,42-43,46H,11,28,30,32H2,1-6H3,(H,51,54,55)/t42-,43+,46+,62?/m0/s1
• InChIKey: RSLBCOLVSQZXRR-ROEGVEHFSA-N
• XLogP: 9.70
• TPSA: 137.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.07
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-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-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 175675817) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-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-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-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-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#Cc4ccc(-c5cccs5)s4)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-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is RSLBCOLVSQZXRR-ROEGVEHFSA-N. The full InChI is InChI=1S/C49H51N4O8PS2/c1-33(2)53(34(3)4)62(59-28-11-27-50)61-42-30-46(52-31-35(47(54)51-48(52)55)15-24-41-25-26-45(64-41)44-14-10-29-63-44)60-43(42)32-58-49(36-12-8-7-9-13-36,37-16-20-39(56-5)21-17-37)38-18-22-40(57-6)23-19-38/h7-10,12-14,16-23,25-26,29,31,33-34,42-43,46H,11,28,30,32H2,1-6H3,(H,51,54,55)/t42-,43+,46+,62?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 919.07 g/mol, XLogP of 9.70, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 175675817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).