2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide

C51H63N6O9P — CID 46896816

About 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide

2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide (PubChem CID 46896816) has the molecular formula C51H63N6O9P and a molecular weight of 935.07 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide
• PubChem CID: 46896816
• Molecular Formula: C51H63N6O9P
• Molecular Weight: 935.07 g/mol
• Exact Mass: 934.44
• IUPAC Name: 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)CO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC[C@H]1n1cc(C)c(NCc2ccccc2)nc1=O
• InChI: InChI=1S/C51H63N6O9P/c1-35(2)57(36(3)4)67(65-29-15-28-52)66-48-45(33-64-51(39-18-13-10-14-19-39,40-20-24-42(60-7)25-21-40)41-22-26-43(61-8)27-23-41)62-32-44(47(48)63-34-46(58)53-6)56-31-37(5)49(55-50(56)59)54-30-38-16-11-9-12-17-38/h9-14,16-27,31,35-36,44-45,47-48H,15,29-30,32-34H2,1-8H3,(H,53,58)(H,54,55,59)/t44-,45-,47+,48-,67?/m1/s1
• InChIKey: VSDKAALZTDCZLS-AJWHQWODSA-N
• XLogP: 7.92
• TPSA: 167.66 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	935.07
LogP ≤ 5	7.92
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 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide (CID 46896816) is 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide is CNC(=O)CO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC[C@H]1n1cc(C)c(NCc2ccccc2)nc1=O.

What is the InChIKey of 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide?

The InChIKey is VSDKAALZTDCZLS-AJWHQWODSA-N. The full InChI is InChI=1S/C51H63N6O9P/c1-35(2)57(36(3)4)67(65-29-15-28-52)66-48-45(33-64-51(39-18-13-10-14-19-39,40-20-24-42(60-7)25-21-40)41-22-26-43(61-8)27-23-41)62-32-44(47(48)63-34-46(58)53-6)56-31-37(5)49(55-50(56)59)54-30-38-16-11-9-12-17-38/h9-14,16-27,31,35-36,44-45,47-48H,15,29-30,32-34H2,1-8H3,(H,53,58)(H,54,55,59)/t44-,45-,47+,48-,67?/m1/s1.

What are the key properties of 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide?

2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide has a molecular weight of 935.07 g/mol, XLogP of 7.92, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4S,5R)-5-[4-(benzylamino)-5-methyl-2-oxopyrimidin-1-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-4-yl]oxy-N-methylacetamide is sourced from PubChem (CID 46896816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).