methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H32N7O8P — CID 66576498

About methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 66576498) has the molecular formula C23H32N7O8P and a molecular weight of 565.52 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 66576498
• Molecular Formula: C23H32N7O8P
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.20
• IUPAC Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)[C@@H](O)[C@@]1(C)N
• InChI: InChI=1S/C23H32N7O8P/c1-5-35-19-16-18(27-22(24)28-19)30(12-26-16)21-23(3,25)17(31)15(37-21)11-36-39(33,29-13(2)20(32)34-4)38-14-9-7-6-8-10-14/h6-10,12-13,15,17,21,31H,5,11,25H2,1-4H3,(H,29,33)(H2,24,27,28)/t13-,15+,17+,21+,23+,39-/m0/s1
• InChIKey: OYXIIVCLYAWIGW-ZJFGKPGESA-N
• XLogP: 1.14
• TPSA: 208.19 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	565.52
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 66576498) is methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)[C@@H](O)[C@@]1(C)N.

What is the InChIKey of methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OYXIIVCLYAWIGW-ZJFGKPGESA-N. The full InChI is InChI=1S/C23H32N7O8P/c1-5-35-19-16-18(27-22(24)28-19)30(12-26-16)21-23(3,25)17(31)15(37-21)11-36-39(33,29-13(2)20(32)34-4)38-14-9-7-6-8-10-14/h6-10,12-13,15,17,21,31H,5,11,25H2,1-4H3,(H,29,33)(H2,24,27,28)/t13-,15+,17+,21+,23+,39-/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 565.52 g/mol, XLogP of 1.14, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 66576498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).