4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one

C56H64N5O11P — CID 21356204

About 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 21356204) has the molecular formula C56H64N5O11P and a molecular weight of 1014.13 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 21356204
• Molecular Formula: C56H64N5O11P
• Molecular Weight: 1014.13 g/mol
• Exact Mass: 1013.43
• IUPAC Name: 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one
• SMILES: COc1ccc(C(=O)N2CCC[C@H]2COP(=O)(O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2C(OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)c2ccccc2)N(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C56H64N5O11P/c1-37(2)61(38(3)4)73(65,69-36-44-19-14-33-59(44)54(63)40-20-26-45(66-5)27-21-40)72-48-35-50(60-34-32-49(57)58-55(60)64)70-52(48)53(51(62)39-15-10-8-11-16-39)71-56(41-17-12-9-13-18-41,42-22-28-46(67-6)29-23-42)43-24-30-47(68-7)31-25-43/h8-13,15-18,20-32,34,37-38,44,48,50,52-53H,14,19,33,35-36H2,1-7H3,(H2,57,58,64)/t44-,48-,50+,52-,53?,73?/m0/s1
• InChIKey: JMVIGXJGWNILOM-LRFUDNBUSA-N
• XLogP: 9.33
• TPSA: 183.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.13
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one (CID 21356204) is 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one is COc1ccc(C(=O)N2CCC[C@H]2COP(=O)(O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2C(OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)c2ccccc2)N(C(C)C)C(C)C)cc1.

What is the InChIKey of 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is JMVIGXJGWNILOM-LRFUDNBUSA-N. The full InChI is InChI=1S/C56H64N5O11P/c1-37(2)61(38(3)4)73(65,69-36-44-19-14-33-59(44)54(63)40-20-26-45(66-5)27-21-40)72-48-35-50(60-34-32-49(57)58-55(60)64)70-52(48)53(51(62)39-15-10-8-11-16-39)71-56(41-17-12-9-13-18-41,42-22-28-46(67-6)29-23-42)43-24-30-47(68-7)31-25-43/h8-13,15-18,20-32,34,37-38,44,48,50,52-53H,14,19,33,35-36H2,1-7H3,(H2,57,58,64)/t44-,48-,50+,52-,53?,73?/m0/s1.

What are the key properties of 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 1014.13 g/mol, XLogP of 9.33, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4S,5R)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-[[di(propan-2-yl)amino]-[[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 21356204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).