ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C24H37N10O10P — CID 89096726

About ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 89096726) has the molecular formula C24H37N10O10P and a molecular weight of 656.59 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 89096726
• Molecular Formula: C24H37N10O10P
• Molecular Weight: 656.59 g/mol
• Exact Mass: 656.24
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(N[C@H](C)C(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(NC=O)nc32)[C@](C)(N=[N+]=[N-])[C@@H]1O
• InChI: InChI=1S/C24H37N10O10P/c1-7-40-19-16-18(28-23(29-19)27-12-35)34(11-26-16)22-24(6,32-33-25)17(36)15(44-22)10-43-45(39,30-13(4)20(37)41-8-2)31-14(5)21(38)42-9-3/h11-15,17,22,36H,7-10H2,1-6H3,(H2,30,31,39)(H,27,28,29,35)/t13-,14+,15-,17-,22-,24-,45?/m1/s1
• InChIKey: GMGSOSGRJRWIQJ-KPQOXJPWSA-N
• XLogP: 1.33
• TPSA: 263.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.59
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 89096726) is ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(N[C@H](C)C(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(NC=O)nc32)[C@](C)(N=[N+]=[N-])[C@@H]1O.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is GMGSOSGRJRWIQJ-KPQOXJPWSA-N. The full InChI is InChI=1S/C24H37N10O10P/c1-7-40-19-16-18(28-23(29-19)27-12-35)34(11-26-16)22-24(6,32-33-25)17(36)15(44-22)10-43-45(39,30-13(4)20(37)41-8-2)31-14(5)21(38)42-9-3/h11-15,17,22,36H,7-10H2,1-6H3,(H2,30,31,39)(H,27,28,29,35)/t13-,14+,15-,17-,22-,24-,45?/m1/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 656.59 g/mol, XLogP of 1.33, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(6-ethoxy-2-formamidopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 89096726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).