methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C31H37N6O6P — CID 11994438

About methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 11994438) has the molecular formula C31H37N6O6P and a molecular weight of 620.65 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• PubChem CID: 11994438
• Molecular Formula: C31H37N6O6P
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.25
• IUPAC Name: methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1
• InChI: InChI=1S/C31H37N6O6P/c1-31(2,3)42-24-14-11-21(12-15-24)17-26(30(38)40-4)36-44(39,43-25-8-6-5-7-9-25)41-18-22-10-13-23(16-22)37-20-35-27-28(32)33-19-34-29(27)37/h5-15,19-20,22-23,26H,16-18H2,1-4H3,(H,36,39)(H2,32,33,34)/t22-,23+,26-,44?/m0/s1
• InChIKey: ULDAVOHHUWKMLL-SNWJBKKQSA-N
• XLogP: 5.28
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 11994438) is methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1.

What is the InChIKey of methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The InChIKey is ULDAVOHHUWKMLL-SNWJBKKQSA-N. The full InChI is InChI=1S/C31H37N6O6P/c1-31(2,3)42-24-14-11-21(12-15-24)17-26(30(38)40-4)36-44(39,43-25-8-6-5-7-9-25)41-18-22-10-13-23(16-22)37-20-35-27-28(32)33-19-34-29(27)37/h5-15,19-20,22-23,26H,16-18H2,1-4H3,(H,36,39)(H2,32,33,34)/t22-,23+,26-,44?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 620.65 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 11994438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).