2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate

C28H36FN8O8P — CID 73292897

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate (PubChem CID 73292897) has the molecular formula C28H36FN8O8P and a molecular weight of 662.62 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate
• PubChem CID: 73292897
• Molecular Formula: C28H36FN8O8P
• Molecular Weight: 662.62 g/mol
• Exact Mass: 662.24
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3nccnc23)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C28H36FN8O8P/c1-15(24(39)42-13-27(2,3)4)36-46(40,45-17-9-7-8-16-19(17)32-11-10-31-16)43-12-18-21(38)28(5,29)25(44-18)37-14-33-20-22(37)34-26(30)35-23(20)41-6/h7-11,14-15,18,21,25,38H,12-13H2,1-6H3,(H,36,40)(H2,30,34,35)/t15-,18+,21+,25+,28+,46?/m0/s1
• InChIKey: BTIBMBHNWRJEER-WRNMFDRESA-N
• XLogP: 3.12
• TPSA: 207.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.62
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate (CID 73292897) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3nccnc23)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate?

The InChIKey is BTIBMBHNWRJEER-WRNMFDRESA-N. The full InChI is InChI=1S/C28H36FN8O8P/c1-15(24(39)42-13-27(2,3)4)36-46(40,45-17-9-7-8-16-19(17)32-11-10-31-16)43-12-18-21(38)28(5,29)25(44-18)37-14-33-20-22(37)34-26(30)35-23(20)41-6/h7-11,14-15,18,21,25,38H,12-13H2,1-6H3,(H,36,40)(H2,30,34,35)/t15-,18+,21+,25+,28+,46?/m0/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate has a molecular weight of 662.62 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 73292897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).