ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

C56H74N10O12P2 — CID 137007102

About ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 137007102) has the molecular formula C56H74N10O12P2 and a molecular weight of 1141.21 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 137007102
• Molecular Formula: C56H74N10O12P2
• Molecular Weight: 1141.21 g/mol
• Exact Mass: 1140.50
• IUPAC Name: ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCOCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C56H74N10O12P2/c1-5-75-52(68)45(35-41-21-13-9-14-22-41)61-79(72,62-46(53(69)76-6-2)36-42-23-15-10-16-24-42)33-31-65(29-30-66-39-58-49-50(66)59-56(57)60-51(49)67)40-74-32-34-80(73,63-47(54(70)77-7-3)37-43-25-17-11-18-26-43)64-48(55(71)78-8-4)38-44-27-19-12-20-28-44/h9-28,39,45-48H,5-8,29-38,40H2,1-4H3,(H2,61,62,72)(H2,63,64,73)(H3,57,59,60,67)/t45-,46-,47-,48-/m0/s1
• InChIKey: NJRGVYLBNUHMBW-KVXOYYPDSA-N
• XLogP: 5.42
• TPSA: 289.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1141.21
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (CID 137007102) is ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCOCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The InChIKey is NJRGVYLBNUHMBW-KVXOYYPDSA-N. The full InChI is InChI=1S/C56H74N10O12P2/c1-5-75-52(68)45(35-41-21-13-9-14-22-41)61-79(72,62-46(53(69)76-6-2)36-42-23-15-10-16-24-42)33-31-65(29-30-66-39-58-49-50(66)59-56(57)60-51(49)67)40-74-32-34-80(73,63-47(54(70)77-7-3)37-43-25-17-11-18-26-43)64-48(55(71)78-8-4)38-44-27-19-12-20-28-44/h9-28,39,45-48H,5-8,29-38,40H2,1-4H3,(H2,61,62,72)(H2,63,64,73)(H3,57,59,60,67)/t45-,46-,47-,48-/m0/s1.

What are the key properties of ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 1141.21 g/mol, XLogP of 5.42, 35 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 137007102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).