N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide

C46H54N5O12P — CID 21356212

About N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide

N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide (PubChem CID 21356212) has the molecular formula C46H54N5O12P and a molecular weight of 899.93 g/mol. Its IUPAC name is N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide
• PubChem CID: 21356212
• Molecular Formula: C46H54N5O12P
• Molecular Weight: 899.93 g/mol
• Exact Mass: 899.35
• IUPAC Name: N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@]2(O)OP(OCCNC(=O)c2cccc([N+](=O)[O-])c2)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H54N5O12P/c1-30(2)50(31(3)4)64(61-25-24-47-43(53)33-12-11-15-37(26-33)51(56)57)63-45(55)27-41(49-28-32(5)42(52)48-44(49)54)62-40(45)29-60-46(34-13-9-8-10-14-34,35-16-20-38(58-6)21-17-35)36-18-22-39(59-7)23-19-36/h8-23,26,28,30-31,40-41,55H,24-25,27,29H2,1-7H3,(H,47,53)(H,48,52,54)/t40-,41-,45+,64?/m1/s1
• InChIKey: DPTPMPWDBZVVLF-KTWMTTLBSA-N
• XLogP: 6.56
• TPSA: 205.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.93
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide?

The IUPAC name of N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide (CID 21356212) is N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide.

What is the SMILES notation for N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide?

The canonical SMILES for N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@]2(O)OP(OCCNC(=O)c2cccc([N+](=O)[O-])c2)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide?

The InChIKey is DPTPMPWDBZVVLF-KTWMTTLBSA-N. The full InChI is InChI=1S/C46H54N5O12P/c1-30(2)50(31(3)4)64(61-25-24-47-43(53)33-12-11-15-37(26-33)51(56)57)63-45(55)27-41(49-28-32(5)42(52)48-44(49)54)62-40(45)29-60-46(34-13-9-8-10-14-34,35-16-20-38(58-6)21-17-35)36-18-22-39(59-7)23-19-36/h8-23,26,28,30-31,40-41,55H,24-25,27,29H2,1-7H3,(H,47,53)(H,48,52,54)/t40-,41-,45+,64?/m1/s1.

What are the key properties of N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide?

N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide has a molecular weight of 899.93 g/mol, XLogP of 6.56, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide is sourced from PubChem (CID 21356212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).