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

C26H34N9O8P — CID 90299923

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

ethyl (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate (PubChem CID 90299923) has the molecular formula C26H34N9O8P and a molecular weight of 631.59 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate
• PubChem CID: 90299923
• Molecular Formula: C26H34N9O8P
• Molecular Weight: 631.59 g/mol
• Exact Mass: 631.23
• IUPAC Name: ethyl (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate
• SMILES: CCOC(=O)[C@@H](O[P@@](=O)(NC1CC1)OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(N=[N+]=[N-])[C@@H]1O)c1ccccc1
• InChI: InChI=1S/C26H34N9O8P/c1-4-39-22-18-21(30-25(27)31-22)35(14-29-18)24-26(3,33-34-28)20(36)17(42-24)13-41-44(38,32-16-11-12-16)43-19(23(37)40-5-2)15-9-7-6-8-10-15/h6-10,14,16-17,19-20,24,36H,4-5,11-13H2,1-3H3,(H,32,38)(H2,27,30,31)/t17-,19+,20-,24-,26-,44-/m1/s1
• InChIKey: SZYXRXWMSLQVPK-PFDLCIMVSA-N
• XLogP: 3.33
• TPSA: 230.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.59
LogP ≤ 5	3.33
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 (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate?

The IUPAC name of ethyl (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate (CID 90299923) is ethyl (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate.

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

The canonical SMILES for ethyl (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate is CCOC(=O)[C@@H](O[P@@](=O)(NC1CC1)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 (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate?

The InChIKey is SZYXRXWMSLQVPK-PFDLCIMVSA-N. The full InChI is InChI=1S/C26H34N9O8P/c1-4-39-22-18-21(30-25(27)31-22)35(14-29-18)24-26(3,33-34-28)20(36)17(42-24)13-41-44(38,32-16-11-12-16)43-19(23(37)40-5-2)15-9-7-6-8-10-15/h6-10,14,16-17,19-20,24,36H,4-5,11-13H2,1-3H3,(H,32,38)(H2,27,30,31)/t17-,19+,20-,24-,26-,44-/m1/s1.

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

ethyl (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate has a molecular weight of 631.59 g/mol, XLogP of 3.33, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(cyclopropylamino)phosphoryl]oxy-2-phenylacetate is sourced from PubChem (CID 90299923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).