cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H33N6O6P — CID 159794851

About cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 159794851) has the molecular formula C26H33N6O6P and a molecular weight of 556.56 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 159794851
• Molecular Formula: C26H33N6O6P
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.22
• IUPAC Name: cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C1NC(N)=Nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)C1=C
• InChI: InChI=1S/C26H33N6O6P/c1-15-20(22(33)12-21(15)32-14-28-23-16(2)29-26(27)30-24(23)32)13-36-39(35,38-19-8-5-4-6-9-19)31-17(3)25(34)37-18-10-7-11-18/h4-6,8-9,14,17-18,20-22,33H,1-2,7,10-13H2,3H3,(H,31,35)(H3,27,29,30)/t17-,20-,21-,22-,39-/m0/s1
• InChIKey: UAHHEEFFXVOOQB-AGFGXXTASA-N
• XLogP: 3.16
• TPSA: 162.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
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 cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 159794851) is cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1NC(N)=Nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)C1=C.

What is the InChIKey of cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UAHHEEFFXVOOQB-AGFGXXTASA-N. The full InChI is InChI=1S/C26H33N6O6P/c1-15-20(22(33)12-21(15)32-14-28-23-16(2)29-26(27)30-24(23)32)13-36-39(35,38-19-8-5-4-6-9-19)31-17(3)25(34)37-18-10-7-11-18/h4-6,8-9,14,17-18,20-22,33H,1-2,7,10-13H2,3H3,(H,31,35)(H3,27,29,30)/t17-,20-,21-,22-,39-/m0/s1.

What are the key properties of cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 556.56 g/mol, XLogP of 3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159794851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).