benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate

C50H58N5O11P — CID 25271314

About benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate

benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate (PubChem CID 25271314) has the molecular formula C50H58N5O11P and a molecular weight of 936.01 g/mol. Its IUPAC name is benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate
• PubChem CID: 25271314
• Molecular Formula: C50H58N5O11P
• Molecular Weight: 936.01 g/mol
• Exact Mass: 935.39
• IUPAC Name: benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](NC(=O)CCC(=O)OCc3ccccc3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C50H58N5O11P/c1-34(2)55(35(3)4)67(64-31-13-29-51)66-47-42(33-63-50(37-16-11-8-12-17-37,38-18-22-40(60-5)23-19-38)39-20-24-41(61-6)25-21-39)65-48(54-30-28-44(57)53-49(54)59)46(47)52-43(56)26-27-45(58)62-32-36-14-9-7-10-15-36/h7-12,14-25,28,30,34-35,42,46-48H,13,26-27,31-33H2,1-6H3,(H,52,56)(H,53,57,59)/t42-,46-,47-,48-,67?/m1/s1
• InChIKey: JIOKDAZYAWSIQE-XDXJKDRZSA-N
• XLogP: 7.13
• TPSA: 192.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.01
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate?

The IUPAC name of benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate (CID 25271314) is benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate?

The canonical SMILES for benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](NC(=O)CCC(=O)OCc3ccccc3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate?

The InChIKey is JIOKDAZYAWSIQE-XDXJKDRZSA-N. The full InChI is InChI=1S/C50H58N5O11P/c1-34(2)55(35(3)4)67(64-31-13-29-51)66-47-42(33-63-50(37-16-11-8-12-17-37,38-18-22-40(60-5)23-19-38)39-20-24-41(61-6)25-21-39)65-48(54-30-28-44(57)53-49(54)59)46(47)52-43(56)26-27-45(58)62-32-36-14-9-7-10-15-36/h7-12,14-25,28,30,34-35,42,46-48H,13,26-27,31-33H2,1-6H3,(H,52,56)(H,53,57,59)/t42-,46-,47-,48-,67?/m1/s1.

What are the key properties of benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate?

benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate has a molecular weight of 936.01 g/mol, XLogP of 7.13, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[(2R,3R,4S,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]amino]-4-oxobutanoate is sourced from PubChem (CID 25271314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).