(Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide

C63H92N5O10P — CID 169069426

About (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide

(Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide (PubChem CID 169069426) has the molecular formula C63H92N5O10P and a molecular weight of 1110.43 g/mol. Its IUPAC name is (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide
• PubChem CID: 169069426
• Molecular Formula: C63H92N5O10P
• Molecular Weight: 1110.43 g/mol
• Exact Mass: 1109.66
• IUPAC Name: (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCCO[C@H]1C(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C63H92N5O10P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-33-57(69)65-44-28-22-23-29-46-74-60-59(78-79(76-47-30-43-64)68(49(2)3)50(4)5)56(77-61(60)67-45-42-58(70)66-62(67)71)48-75-63(51-31-25-24-26-32-51,52-34-38-54(72-6)39-35-52)53-36-40-55(73-7)41-37-53/h15-16,24-26,31-32,34-42,45,49-50,56,59-61H,8-14,17-23,27-30,33,44,46-48H2,1-7H3,(H,65,69)(H,66,70,71)/b16-15-/t56-,59?,60+,61-,79?/m1/s1
• InChIKey: CINADCFCKPEXBF-VBNCIKMDSA-N
• XLogP: 13.22
• TPSA: 175.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.43
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide?

The IUPAC name of (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide (CID 169069426) is (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide.

What is the SMILES notation for (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide?

The canonical SMILES for (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCCO[C@H]1C(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide?

The InChIKey is CINADCFCKPEXBF-VBNCIKMDSA-N. The full InChI is InChI=1S/C63H92N5O10P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-33-57(69)65-44-28-22-23-29-46-74-60-59(78-79(76-47-30-43-64)68(49(2)3)50(4)5)56(77-61(60)67-45-42-58(70)66-62(67)71)48-75-63(51-31-25-24-26-32-51,52-34-38-54(72-6)39-35-52)53-36-40-55(73-7)41-37-53/h15-16,24-26,31-32,34-42,45,49-50,56,59-61H,8-14,17-23,27-30,33,44,46-48H2,1-7H3,(H,65,69)(H,66,70,71)/b16-15-/t56-,59?,60+,61-,79?/m1/s1.

What are the key properties of (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide?

(Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide has a molecular weight of 1110.43 g/mol, XLogP of 13.22, 40 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide is sourced from PubChem (CID 169069426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).