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

C23H29N6O7P — CID 137002216

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

ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 137002216) has the molecular formula C23H29N6O7P and a molecular weight of 532.49 g/mol. Its IUPAC name is ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 137002216
• Molecular Formula: C23H29N6O7P
• Molecular Weight: 532.49 g/mol
• Exact Mass: 532.18
• IUPAC Name: ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C1[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OCC)Oc2ccccc2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C23H29N6O7P/c1-4-34-22(32)14(3)28-37(33,36-15-8-6-5-7-9-15)35-11-16-13(2)17(10-18(16)30)29-12-25-19-20(29)26-23(24)27-21(19)31/h5-9,12,14,16-18,30H,2,4,10-11H2,1,3H3,(H,28,33)(H3,24,26,27,31)/t14-,16+,17+,18+,37+/m1/s1
• InChIKey: UKABFYFFBJLQIV-QBJWBVCESA-N
• XLogP: 1.92
• TPSA: 183.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	1.92
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 ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 137002216) is ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OCC)Oc2ccccc2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.

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

The InChIKey is UKABFYFFBJLQIV-QBJWBVCESA-N. The full InChI is InChI=1S/C23H29N6O7P/c1-4-34-22(32)14(3)28-37(33,36-15-8-6-5-7-9-15)35-11-16-13(2)17(10-18(16)30)29-12-25-19-20(29)26-23(24)27-21(19)31/h5-9,12,14,16-18,30H,2,4,10-11H2,1,3H3,(H,28,33)(H3,24,26,27,31)/t14-,16+,17+,18+,37+/m1/s1.

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

ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 532.49 g/mol, XLogP of 1.92, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137002216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).