ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H26N9O8P — CID 23635149

About ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 23635149) has the molecular formula C21H26N9O8P and a molecular weight of 563.47 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 23635149
• Molecular Formula: C21H26N9O8P
• Molecular Weight: 563.47 g/mol
• Exact Mass: 563.16
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C21H26N9O8P/c1-3-35-20(33)12(2)27-39(34,38-13-7-5-4-6-8-13)36-9-21(28-29-23)16(32)15(31)19(37-21)30-11-26-14-17(22)24-10-25-18(14)30/h4-8,10-12,15-16,19,31-32H,3,9H2,1-2H3,(H,27,34)(H2,22,24,25)/t12-,15+,16-,19+,21+,39?/m0/s1
• InChIKey: UDXMERROVDKZKU-RCIJWAMHSA-N
• XLogP: 1.41
• TPSA: 241.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
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-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 23635149) is ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UDXMERROVDKZKU-RCIJWAMHSA-N. The full InChI is InChI=1S/C21H26N9O8P/c1-3-35-20(33)12(2)27-39(34,38-13-7-5-4-6-8-13)36-9-21(28-29-23)16(32)15(31)19(37-21)30-11-26-14-17(22)24-10-25-18(14)30/h4-8,10-12,15-16,19,31-32H,3,9H2,1-2H3,(H,27,34)(H2,22,24,25)/t12-,15+,16-,19+,21+,39?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 563.47 g/mol, XLogP of 1.41, 11 rotatable bonds, 4 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-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 23635149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).