propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H35N6O7P — CID 144606342

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

propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144606342) has the molecular formula C25H35N6O7P and a molecular weight of 562.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144606342
• Molecular Formula: C25H35N6O7P
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.23
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C[C@@H]1C
• InChI: InChI=1S/C25H35N6O7P/c1-6-34-22-20-21(28-25(26)29-22)31(14-27-20)23-16(4)12-19(37-23)13-35-39(33,38-18-10-8-7-9-11-18)30-17(5)24(32)36-15(2)3/h7-11,14-17,19,23H,6,12-13H2,1-5H3,(H,30,33)(H2,26,28,29)/t16-,17-,19-,23?,39+/m0/s1
• InChIKey: ICSTUTGQLLTALF-OVYMAFMLSA-N
• XLogP: 3.86
• TPSA: 161.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144606342) is propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C[C@@H]1C.

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

The InChIKey is ICSTUTGQLLTALF-OVYMAFMLSA-N. The full InChI is InChI=1S/C25H35N6O7P/c1-6-34-22-20-21(28-25(26)29-22)31(14-27-20)23-16(4)12-19(37-23)13-35-39(33,38-18-10-8-7-9-11-18)30-17(5)24(32)36-15(2)3/h7-11,14-17,19,23H,6,12-13H2,1-5H3,(H,30,33)(H2,26,28,29)/t16-,17-,19-,23?,39+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 562.56 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,4S)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144606342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).