benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate

C28H41ClFN7O10P2 — CID 163961783

About benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate

benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate (PubChem CID 163961783) has the molecular formula C28H41ClFN7O10P2 and a molecular weight of 752.07 g/mol. Its IUPAC name is benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate
• PubChem CID: 163961783
• Molecular Formula: C28H41ClFN7O10P2
• Molecular Weight: 752.07 g/mol
• Exact Mass: 751.21
• IUPAC Name: benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate
• SMILES: CCN(CC)CCCCOP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C(F)C1O
• InChI: InChI=1S/C28H41ClFN7O10P2/c1-4-36(5-2)13-9-10-14-44-48(40,35-18(3)27(39)43-15-19-11-7-6-8-12-19)47-49(41,42)45-16-20-23(38)21(30)26(46-20)37-17-32-22-24(31)33-28(29)34-25(22)37/h6-8,11-12,17-18,20-21,23,26,38H,4-5,9-10,13-16H2,1-3H3,(H,35,40)(H,41,42)(H2,31,33,34)/t18-,20+,21?,23?,26+,48?/m0/s1
• InChIKey: SICVZVDGRLQTKG-CKGQDEQUSA-N
• XLogP: 3.76
• TPSA: 222.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.07
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate (CID 163961783) is benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate is CCN(CC)CCCCOP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C(F)C1O.

What is the InChIKey of benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate?

The InChIKey is SICVZVDGRLQTKG-CKGQDEQUSA-N. The full InChI is InChI=1S/C28H41ClFN7O10P2/c1-4-36(5-2)13-9-10-14-44-48(40,35-18(3)27(39)43-15-19-11-7-6-8-12-19)47-49(41,42)45-16-20-23(38)21(30)26(46-20)37-17-32-22-24(31)33-28(29)34-25(22)37/h6-8,11-12,17-18,20-21,23,26,38H,4-5,9-10,13-16H2,1-3H3,(H,35,40)(H,41,42)(H2,31,33,34)/t18-,20+,21?,23?,26+,48?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate?

benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate has a molecular weight of 752.07 g/mol, XLogP of 3.76, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[4-(diethylamino)butoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 163961783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).