2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide

C54H76N5O10P — CID 175985004

About 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide

2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide (PubChem CID 175985004) has the molecular formula C54H76N5O10P and a molecular weight of 986.20 g/mol. Its IUPAC name is 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide.

Molecular Properties

• Compound Name: 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide
• PubChem CID: 175985004
• Molecular Formula: C54H76N5O10P
• Molecular Weight: 986.20 g/mol
• Exact Mass: 985.53
• IUPAC Name: 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide
• SMILES: CCCCCCCCN(CCCCCCCC)C(=O)COC1C(OP(NC(C)C)OCCC#N)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C54H76N5O10P/c1-7-9-11-13-15-20-35-58(36-21-16-14-12-10-8-2)49(61)40-65-50-47(68-52(59-37-33-48(60)56-53(59)62)51(50)69-70(57-41(3)4)67-38-22-34-55)39-66-54(42-23-18-17-19-24-42,43-25-29-45(63-5)30-26-43)44-27-31-46(64-6)32-28-44/h17-19,23-33,37,41,47,50-52,57H,7-16,20-22,35-36,38-40H2,1-6H3,(H,56,60,62)/t47-,50?,51?,52-,70?/m1/s1
• InChIKey: UFLGBTLYMQKHBI-FXZGEZTCSA-N
• XLogP: 9.94
• TPSA: 175.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.20
LogP ≤ 5	9.94
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide?

The IUPAC name of 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide (CID 175985004) is 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide.

What is the SMILES notation for 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide?

The canonical SMILES for 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide is CCCCCCCCN(CCCCCCCC)C(=O)COC1C(OP(NC(C)C)OCCC#N)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide?

The InChIKey is UFLGBTLYMQKHBI-FXZGEZTCSA-N. The full InChI is InChI=1S/C54H76N5O10P/c1-7-9-11-13-15-20-35-58(36-21-16-14-12-10-8-2)49(61)40-65-50-47(68-52(59-37-33-48(60)56-53(59)62)51(50)69-70(57-41(3)4)67-38-22-34-55)39-66-54(42-23-18-17-19-24-42,43-25-29-45(63-5)30-26-43)44-27-31-46(64-6)32-28-44/h17-19,23-33,37,41,47,50-52,57H,7-16,20-22,35-36,38-40H2,1-6H3,(H,56,60,62)/t47-,50?,51?,52-,70?/m1/s1.

What are the key properties of 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide?

2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide has a molecular weight of 986.20 g/mol, XLogP of 9.94, 33 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-(propan-2-ylamino)phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N,N-dioctylacetamide is sourced from PubChem (CID 175985004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).