benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C30H30ClFN6O10P2 — CID 159422631

About benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 159422631) has the molecular formula C30H30ClFN6O10P2 and a molecular weight of 751.00 g/mol. Its IUPAC name is benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 159422631
• Molecular Formula: C30H30ClFN6O10P2
• Molecular Weight: 751.00 g/mol
• Exact Mass: 750.12
• IUPAC Name: benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(Oc1cccc2ccccc12)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](F)C1O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H30ClFN6O10P2/c1-17(29(40)44-14-18-8-3-2-4-9-18)37-49(41,47-21-13-7-11-19-10-5-6-12-20(19)21)48-50(42,43)45-15-22-25(39)23(32)28(46-22)38-16-34-24-26(33)35-30(31)36-27(24)38/h2-13,16-17,22-23,25,28,39H,14-15H2,1H3,(H,37,41)(H,42,43)(H2,33,35,36)/t17-,22+,23+,25?,28+,49?/m0/s1
• InChIKey: MCXNBCLFAOSPSI-ODQBSNNBSA-N
• XLogP: 4.85
• TPSA: 219.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.00
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 159422631) is benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1cccc2ccccc12)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](F)C1O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is MCXNBCLFAOSPSI-ODQBSNNBSA-N. The full InChI is InChI=1S/C30H30ClFN6O10P2/c1-17(29(40)44-14-18-8-3-2-4-9-18)37-49(41,47-21-13-7-11-19-10-5-6-12-20(19)21)48-50(42,43)45-15-22-25(39)23(32)28(46-22)38-16-34-24-26(33)35-30(31)36-27(24)38/h2-13,16-17,22-23,25,28,39H,14-15H2,1H3,(H,37,41)(H,42,43)(H2,33,35,36)/t17-,22+,23+,25?,28+,49?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 751.00 g/mol, XLogP of 4.85, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159422631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).