propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate

C28H41FN7O5P — CID 134176488

About propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate (PubChem CID 134176488) has the molecular formula C28H41FN7O5P and a molecular weight of 605.65 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
• PubChem CID: 134176488
• Molecular Formula: C28H41FN7O5P
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.29
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
• SMILES: CCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(Cc2ccccc2)N[C@@H](C)C(=O)OC(C)C)C[C@@H]1C
• InChI: InChI=1S/C28H41FN7O5P/c1-7-13-35(6)23-22-24(33-27(30)32-23)36(17-31-22)25-19(4)14-28(29,41-25)16-39-42(38,15-21-11-9-8-10-12-21)34-20(5)26(37)40-18(2)3/h8-12,17-20,25H,7,13-16H2,1-6H3,(H,34,38)(H2,30,32,33)/t19-,20-,25+,28-,42?/m0/s1
• InChIKey: QNGNIRLXYNYEDK-IBBVPMJNSA-N
• XLogP: 4.82
• TPSA: 146.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate (CID 134176488) is propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate is CCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(Cc2ccccc2)N[C@@H](C)C(=O)OC(C)C)C[C@@H]1C.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate?

The InChIKey is QNGNIRLXYNYEDK-IBBVPMJNSA-N. The full InChI is InChI=1S/C28H41FN7O5P/c1-7-13-35(6)23-22-24(33-27(30)32-23)36(17-31-22)25-19(4)14-28(29,41-25)16-39-42(38,15-21-11-9-8-10-12-21)34-20(5)26(37)40-18(2)3/h8-12,17-20,25H,7,13-16H2,1-6H3,(H,34,38)(H2,30,32,33)/t19-,20-,25+,28-,42?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate has a molecular weight of 605.65 g/mol, XLogP of 4.82, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate is sourced from PubChem (CID 134176488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).