ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate

C27H36N9O8P — CID 90299984

About ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate

ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate (PubChem CID 90299984) has the molecular formula C27H36N9O8P and a molecular weight of 645.61 g/mol. Its IUPAC name is ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate
• PubChem CID: 90299984
• Molecular Formula: C27H36N9O8P
• Molecular Weight: 645.61 g/mol
• Exact Mass: 645.24
• IUPAC Name: ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate
• SMILES: CCOC(=O)C(OP(=O)(NC1CCC1)OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(N=[N+]=[N-])[C@@H]1O)c1ccccc1
• InChI: InChI=1S/C27H36N9O8P/c1-4-40-23-19-22(31-26(28)32-23)36(15-30-19)25-27(3,34-35-29)21(37)18(43-25)14-42-45(39,33-17-12-9-13-17)44-20(24(38)41-5-2)16-10-7-6-8-11-16/h6-8,10-11,15,17-18,20-21,25,37H,4-5,9,12-14H2,1-3H3,(H,33,39)(H2,28,31,32)/t18-,20?,21-,25-,27-,45?/m1/s1
• InChIKey: YMXYSMQZLPVVDN-RVSBPLOXSA-N
• XLogP: 3.72
• TPSA: 230.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate?

The IUPAC name of ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate (CID 90299984) is ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate.

What is the SMILES notation for ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate?

The canonical SMILES for ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate is CCOC(=O)C(OP(=O)(NC1CCC1)OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(N=[N+]=[N-])[C@@H]1O)c1ccccc1.

What is the InChIKey of ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate?

The InChIKey is YMXYSMQZLPVVDN-RVSBPLOXSA-N. The full InChI is InChI=1S/C27H36N9O8P/c1-4-40-23-19-22(31-26(28)32-23)36(15-30-19)25-27(3,34-35-29)21(37)18(43-25)14-42-45(39,33-17-12-9-13-17)44-20(24(38)41-5-2)16-10-7-6-8-11-16/h6-8,10-11,15,17-18,20-21,25,37H,4-5,9,12-14H2,1-3H3,(H,33,39)(H2,28,31,32)/t18-,20?,21-,25-,27-,45?/m1/s1.

What are the key properties of ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate?

ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate has a molecular weight of 645.61 g/mol, XLogP of 3.72, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclobutylamino)phosphoryl]oxy-2-phenylacetate is sourced from PubChem (CID 90299984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).