[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate

C50H52N7O11P — CID 54598197

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate (PubChem CID 54598197) has the molecular formula C50H52N7O11P and a molecular weight of 957.98 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate
• PubChem CID: 54598197
• Molecular Formula: C50H52N7O11P
• Molecular Weight: 957.98 g/mol
• Exact Mass: 957.35
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate
• SMILES: C=CCCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)CCC=C)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C50H52N7O11P/c1-3-5-17-41(58)55-38(27-32-19-23-36(24-20-32)34-13-9-7-10-14-34)49(60)67-44-40(29-65-69(62,63)64)66-48(57-31-54-43-46(51)52-30-53-47(43)57)45(44)68-50(61)39(56-42(59)18-6-4-2)28-33-21-25-37(26-22-33)35-15-11-8-12-16-35/h3-4,7-16,19-26,30-31,38-40,44-45,48H,1-2,5-6,17-18,27-29H2,(H,55,58)(H,56,59)(H2,51,52,53)(H2,62,63,64)/t38-,39-,40+,44+,45+,48+/m0/s1
• InChIKey: OSPTWAMYYNELHM-YQGBBZMBSA-N
• XLogP: 5.96
• TPSA: 256.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.98
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate (CID 54598197) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate is C=CCCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)CCC=C)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate?

The InChIKey is OSPTWAMYYNELHM-YQGBBZMBSA-N. The full InChI is InChI=1S/C50H52N7O11P/c1-3-5-17-41(58)55-38(27-32-19-23-36(24-20-32)34-13-9-7-10-14-34)49(60)67-44-40(29-65-69(62,63)64)66-48(57-31-54-43-46(51)52-30-53-47(43)57)45(44)68-50(61)39(56-42(59)18-6-4-2)28-33-21-25-37(26-22-33)35-15-11-8-12-16-35/h3-4,7-16,19-26,30-31,38-40,44-45,48H,1-2,5-6,17-18,27-29H2,(H,55,58)(H,56,59)(H2,51,52,53)(H2,62,63,64)/t38-,39-,40+,44+,45+,48+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate?

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate has a molecular weight of 957.98 g/mol, XLogP of 5.96, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 54598197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).