cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H35F2N6O8P — CID 144828937

About cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144828937) has the molecular formula C27H35F2N6O8P and a molecular weight of 640.58 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144828937
• Molecular Formula: C27H35F2N6O8P
• Molecular Weight: 640.58 g/mol
• Exact Mass: 640.22
• IUPAC Name: cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)[C@@H](O)CC1F
• InChI: InChI=1S/C27H35F2N6O8P/c1-3-39-23-21-22(32-26(30)33-23)35(15-31-21)24-19(28)13-20(36)27(29,42-24)14-40-44(38,43-18-11-5-4-6-12-18)34-16(2)25(37)41-17-9-7-8-10-17/h4-6,11-12,15-17,19-20,24,36H,3,7-10,13-14H2,1-2H3,(H,34,38)(H2,30,32,33)/t16-,19?,20-,24+,27+,44?/m0/s1
• InChIKey: IDBZKNPMXBWMLD-WIFZCPBOSA-N
• XLogP: 3.76
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144828937) is cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)[C@@H](O)CC1F.

What is the InChIKey of cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IDBZKNPMXBWMLD-WIFZCPBOSA-N. The full InChI is InChI=1S/C27H35F2N6O8P/c1-3-39-23-21-22(32-26(30)33-23)35(15-31-21)24-19(28)13-20(36)27(29,42-24)14-40-44(38,43-18-11-5-4-6-12-18)34-16(2)25(37)41-17-9-7-8-10-17/h4-6,11-12,15-17,19-20,24,36H,3,7-10,13-14H2,1-2H3,(H,34,38)(H2,30,32,33)/t16-,19?,20-,24+,27+,44?/m0/s1.

What are the key properties of cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 640.58 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-[[[(2S,3S,6R)-6-(2-amino-6-ethoxypurin-9-yl)-2,5-difluoro-3-hydroxyoxan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144828937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).