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-phenoxyphosphoryl]amino]propanoate

C27H39FN7O6P — CID 145444424

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-phenoxyphosphoryl]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-phenoxyphosphoryl]amino]propanoate (PubChem CID 145444424) has the molecular formula C27H39FN7O6P and a molecular weight of 607.62 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-phenoxyphosphoryl]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-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 145444424
• Molecular Formula: C27H39FN7O6P
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.27
• 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-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)C[C@@H]1C
• InChI: InChI=1S/C27H39FN7O6P/c1-7-13-34(6)22-21-23(32-26(29)31-22)35(16-30-21)24-18(4)14-27(28,40-24)15-38-42(37,41-20-11-9-8-10-12-20)33-19(5)25(36)39-17(2)3/h8-12,16-19,24H,7,13-15H2,1-6H3,(H,33,37)(H2,29,31,32)/t18-,19-,24+,27-,42+/m0/s1
• InChIKey: VGXVTQODLVDYHD-YAAIOGMRSA-N
• XLogP: 4.61
• TPSA: 155.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	4.61
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-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]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-phenoxyphosphoryl]amino]propanoate (CID 145444424) 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-phenoxyphosphoryl]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-phenoxyphosphoryl]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-phenoxyphosphoryl]amino]propanoate is CCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(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-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is VGXVTQODLVDYHD-YAAIOGMRSA-N. The full InChI is InChI=1S/C27H39FN7O6P/c1-7-13-34(6)22-21-23(32-26(29)31-22)35(16-30-21)24-18(4)14-27(28,40-24)15-38-42(37,41-20-11-9-8-10-12-20)33-19(5)25(36)39-17(2)3/h8-12,16-19,24H,7,13-15H2,1-6H3,(H,33,37)(H2,29,31,32)/t18-,19-,24+,27-,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-phenoxyphosphoryl]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-phenoxyphosphoryl]amino]propanoate has a molecular weight of 607.62 g/mol, XLogP of 4.61, 13 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-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 145444424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).