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

C29H42N9O8P — CID 90300302

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

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate (PubChem CID 90300302) has the molecular formula C29H42N9O8P and a molecular weight of 675.68 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-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate.

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-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate
• PubChem CID: 90300302
• Molecular Formula: C29H42N9O8P
• Molecular Weight: 675.68 g/mol
• Exact Mass: 675.29
• 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-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate
• SMILES: CCCC[C@H](OP(=O)(N[C@@H](C)C(=O)OCC)OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(N=[N+]=[N-])[C@@H]1O)c1ccccc1
• InChI: InChI=1S/C29H42N9O8P/c1-6-9-15-20(19-13-11-10-12-14-19)46-47(41,35-18(4)26(40)43-8-3)44-16-21-23(39)29(5,36-37-31)27(45-21)38-17-32-22-24(38)33-28(30)34-25(22)42-7-2/h10-14,17-18,20-21,23,27,39H,6-9,15-16H2,1-5H3,(H,35,41)(H2,30,33,34)/t18-,20-,21+,23+,27+,29+,47?/m0/s1
• InChIKey: OPMQXFTWQQRXKR-HQNSDICYSA-N
• XLogP: 4.75
• TPSA: 230.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.68
LogP ≤ 5	4.75
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-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate?

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-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate (CID 90300302) is ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate.

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-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate?

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-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate is CCCC[C@H](OP(=O)(N[C@@H](C)C(=O)OCC)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-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate?

The InChIKey is OPMQXFTWQQRXKR-HQNSDICYSA-N. The full InChI is InChI=1S/C29H42N9O8P/c1-6-9-15-20(19-13-11-10-12-14-19)46-47(41,35-18(4)26(40)43-8-3)44-16-21-23(39)29(5,36-37-31)27(45-21)38-17-32-22-24(38)33-28(30)34-25(22)42-7-2/h10-14,17-18,20-21,23,27,39H,6-9,15-16H2,1-5H3,(H,35,41)(H2,30,33,34)/t18-,20-,21+,23+,27+,29+,47?/m0/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-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate has a molecular weight of 675.68 g/mol, XLogP of 4.75, 17 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-[(1S)-1-phenylpentoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 90300302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).