hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate

C28H47FN5O9P — CID 139331911

About hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate

hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate (PubChem CID 139331911) has the molecular formula C28H47FN5O9P and a molecular weight of 647.68 g/mol. Its IUPAC name is hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate
• PubChem CID: 139331911
• Molecular Formula: C28H47FN5O9P
• Molecular Weight: 647.68 g/mol
• Exact Mass: 647.31
• IUPAC Name: hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate
• SMILES: C=C[C@]1(COP(=O)(NCC(=O)OCCCCCC)N[C@@H](C)C(=O)OCCCCCC)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1F
• InChI: InChI=1S/C28H47FN5O9P/c1-5-8-10-12-16-40-22(35)18-31-44(39,33-20(4)26(37)41-17-13-11-9-6-2)42-19-28(7-3)24(29)23(36)25(43-28)34-15-14-21(30)32-27(34)38/h7,14-15,20,23-25,36H,3,5-6,8-13,16-19H2,1-2,4H3,(H2,30,32,38)(H2,31,33,39)/t20-,23+,24-,25+,28+,44?/m0/s1
• InChIKey: MBWNEERXJCHJMQ-JUUSDFJSSA-N
• XLogP: 2.92
• TPSA: 193.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.68
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate?

The IUPAC name of hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate (CID 139331911) is hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate.

What is the SMILES notation for hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate?

The canonical SMILES for hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate is C=C[C@]1(COP(=O)(NCC(=O)OCCCCCC)N[C@@H](C)C(=O)OCCCCCC)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1F.

What is the InChIKey of hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate?

The InChIKey is MBWNEERXJCHJMQ-JUUSDFJSSA-N. The full InChI is InChI=1S/C28H47FN5O9P/c1-5-8-10-12-16-40-22(35)18-31-44(39,33-20(4)26(37)41-17-13-11-9-6-2)42-19-28(7-3)24(29)23(36)25(43-28)34-15-14-21(30)32-27(34)38/h7,14-15,20,23-25,36H,3,5-6,8-13,16-19H2,1-2,4H3,(H2,30,32,38)(H2,31,33,39)/t20-,23+,24-,25+,28+,44?/m0/s1.

What are the key properties of hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate?

hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate has a molecular weight of 647.68 g/mol, XLogP of 2.92, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(2-hexoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 139331911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).