3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C47H54N5O13P — CID 102470205

About 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 102470205) has the molecular formula C47H54N5O13P and a molecular weight of 927.94 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 102470205
• Molecular Formula: C47H54N5O13P
• Molecular Weight: 927.94 g/mol
• Exact Mass: 927.35
• IUPAC Name: 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OCOCc3ccc([N+](=O)[O-])cc3)[C@@H]2OOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H54N5O13P/c1-32(2)51(33(3)4)66(62-28-10-26-48)65-64-43-41(63-45(50-27-25-42(53)49-46(50)54)44(43)60-31-59-29-34-13-19-38(20-14-34)52(55)56)30-61-47(35-11-8-7-9-12-35,36-15-21-39(57-5)22-16-36)37-17-23-40(58-6)24-18-37/h7-9,11-25,27,32-33,41,43-45H,10,28-31H2,1-6H3,(H,49,53,54)/t41-,43-,44-,45-,66?/m1/s1
• InChIKey: BPZDPWIORUUFKQ-LTFHKENRSA-N
• XLogP: 7.52
• TPSA: 208.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.94
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 102470205) is 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OCOCc3ccc([N+](=O)[O-])cc3)[C@@H]2OOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is BPZDPWIORUUFKQ-LTFHKENRSA-N. The full InChI is InChI=1S/C47H54N5O13P/c1-32(2)51(33(3)4)66(62-28-10-26-48)65-64-43-41(63-45(50-27-25-42(53)49-46(50)54)44(43)60-31-59-29-34-13-19-38(20-14-34)52(55)56)30-61-47(35-11-8-7-9-12-35,36-15-21-39(57-5)22-16-36)37-17-23-40(58-6)24-18-37/h7-9,11-25,27,32-33,41,43-45H,10,28-31H2,1-6H3,(H,49,53,54)/t41-,43-,44-,45-,66?/m1/s1.

What are the key properties of 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 927.94 g/mol, XLogP of 7.52, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[(4-nitrophenyl)methoxymethoxy]oxolan-3-yl]peroxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 102470205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).