N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C75H100FN8O13P — CID 175961638

About N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 175961638) has the molecular formula C75H100FN8O13P and a molecular weight of 1371.64 g/mol. Its IUPAC name is N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 175961638
• Molecular Formula: C75H100FN8O13P
• Molecular Weight: 1371.64 g/mol
• Exact Mass: 1370.71
• IUPAC Name: N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: CCCCCCCCCCCCCCCCCN(C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)C(=O)C[C@H]1[C@@H](OC)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C75H100FN8O13P/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-46-81(51-62-69(67(76)71(95-62)82-48-44-65(85)80-74(82)89)97-98(94-49-30-45-77)84(53(2)3)54(4)5)66(86)50-61-63(96-72(68(61)92-8)83-47-43-64(79-73(83)88)78-70(87)55-31-25-23-26-32-55)52-93-75(56-33-27-24-28-34-56,57-35-39-59(90-6)40-36-57)58-37-41-60(91-7)42-38-58/h23-28,31-44,47-48,53-54,61-63,67-69,71-72H,9-22,29-30,46,49-52H2,1-8H3,(H,80,85,89)(H,78,79,87,88)/t61-,62-,63-,67-,68-,69-,71-,72-,98?/m1/s1
• InChIKey: RZMHSWBKYBKUMC-LQKRCDOISA-N
• XLogP: 13.59
• TPSA: 240.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.64
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 175961638) is N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CCCCCCCCCCCCCCCCCN(C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)C(=O)C[C@H]1[C@@H](OC)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is RZMHSWBKYBKUMC-LQKRCDOISA-N. The full InChI is InChI=1S/C75H100FN8O13P/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-46-81(51-62-69(67(76)71(95-62)82-48-44-65(85)80-74(82)89)97-98(94-49-30-45-77)84(53(2)3)54(4)5)66(86)50-61-63(96-72(68(61)92-8)83-47-43-64(79-73(83)88)78-70(87)55-31-25-23-26-32-55)52-93-75(56-33-27-24-28-34-56,57-35-39-59(90-6)40-36-57)58-37-41-60(91-7)42-38-58/h23-28,31-44,47-48,53-54,61-63,67-69,71-72H,9-22,29-30,46,49-52H2,1-8H3,(H,80,85,89)(H,78,79,87,88)/t61-,62-,63-,67-,68-,69-,71-,72-,98?/m1/s1.

What are the key properties of N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 1371.64 g/mol, XLogP of 13.59, 41 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl-heptadecylamino]-2-oxoethyl]-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 175961638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).