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

C24H32FN6O7P — CID 71498052

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

propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 71498052) has the molecular formula C24H32FN6O7P and a molecular weight of 566.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 71498052
• Molecular Formula: C24H32FN6O7P
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C[C@@]1(C)F
• InChI: InChI=1S/C24H32FN6O7P/c1-14(2)36-21(32)15(3)30-39(33,38-16-9-7-6-8-10-16)35-12-17-11-24(4,25)22(37-17)31-13-27-18-19(31)28-23(26)29-20(18)34-5/h6-10,13-15,17,22H,11-12H2,1-5H3,(H,30,33)(H2,26,28,29)/t15-,17-,22+,24+,39?/m0/s1
• InChIKey: KYOUZYRUEXSPQR-AOYIUVODSA-N
• XLogP: 3.57
• TPSA: 161.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	3.57
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,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 71498052) is propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C[C@@]1(C)F.

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

The InChIKey is KYOUZYRUEXSPQR-AOYIUVODSA-N. The full InChI is InChI=1S/C24H32FN6O7P/c1-14(2)36-21(32)15(3)30-39(33,38-16-9-7-6-8-10-16)35-12-17-11-24(4,25)22(37-17)31-13-27-18-19(31)28-23(26)29-20(18)34-5/h6-10,13-15,17,22H,11-12H2,1-5H3,(H,30,33)(H2,26,28,29)/t15-,17-,22+,24+,39?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 566.53 g/mol, XLogP of 3.57, 11 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,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 71498052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).