3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile

C51H62FN6O12P — CID 176893216

About 3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile

3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile (PubChem CID 176893216) has the molecular formula C51H62FN6O12P and a molecular weight of 1001.06 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile
• PubChem CID: 176893216
• Molecular Formula: C51H62FN6O12P
• Molecular Weight: 1001.06 g/mol
• Exact Mass: 1000.41
• IUPAC Name: 3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2OCCC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2N(CCC#N)P(=O)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H62FN6O12P/c1-32(2)71(63,33(3)4)58(27-12-26-53)44-39(69-48(46(44)66-7)57-29-25-42(60)55-50(57)62)15-11-30-67-45-40(70-47(43(45)52)56-28-24-41(59)54-49(56)61)31-68-51(34-13-9-8-10-14-34,35-16-20-37(64-5)21-17-35)36-18-22-38(65-6)23-19-36/h8-10,13-14,16-25,28-29,32-33,39-40,43-48H,11-12,15,27,30-31H2,1-7H3,(H,54,59,61)(H,55,60,62)/t39-,40-,43-,44-,45-,46-,47-,48-/m1/s1
• InChIKey: ZTQJQQQEWRGCBG-SJJIFYMFSA-N
• XLogP: 6.11
• TPSA: 218.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.06
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
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,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile?

The IUPAC name of 3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile (CID 176893216) is 3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile.

What is the SMILES notation for 3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile?

The canonical SMILES for 3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2OCCC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2N(CCC#N)P(=O)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile?

The InChIKey is ZTQJQQQEWRGCBG-SJJIFYMFSA-N. The full InChI is InChI=1S/C51H62FN6O12P/c1-32(2)71(63,33(3)4)58(27-12-26-53)44-39(69-48(46(44)66-7)57-29-25-42(60)55-50(57)62)15-11-30-67-45-40(70-47(43(45)52)56-28-24-41(59)54-49(56)61)31-68-51(34-13-9-8-10-14-34,35-16-20-37(64-5)21-17-35)36-18-22-38(65-6)23-19-36/h8-10,13-14,16-25,28-29,32-33,39-40,43-48H,11-12,15,27,30-31H2,1-7H3,(H,54,59,61)(H,55,60,62)/t39-,40-,43-,44-,45-,46-,47-,48-/m1/s1.

What are the key properties of 3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile?

3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile has a molecular weight of 1001.06 g/mol, XLogP of 6.11, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile is sourced from PubChem (CID 176893216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).