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

C30H29ClFN6O7P — CID 71525151

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

benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 71525151) has the molecular formula C30H29ClFN6O7P and a molecular weight of 671.02 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 71525151
• Molecular Formula: C30H29ClFN6O7P
• Molecular Weight: 671.02 g/mol
• Exact Mass: 670.15
• IUPAC Name: benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@H](F)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29ClFN6O7P/c1-17(29(40)42-14-18-8-3-2-4-9-18)37-46(41,45-21-13-7-11-19-10-5-6-12-20(19)21)43-15-22-25(39)23(32)28(44-22)38-16-34-24-26(31)35-30(33)36-27(24)38/h2-13,16-17,22-23,25,28,39H,14-15H2,1H3,(H,37,41)(H2,33,35,36)/t17-,22+,23+,25+,28+,46?/m0/s1
• InChIKey: CDEPSQRRTSDRLB-FLRDJPGWSA-N
• XLogP: 4.74
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.02
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
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 benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 71525151) is benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is CDEPSQRRTSDRLB-FLRDJPGWSA-N. The full InChI is InChI=1S/C30H29ClFN6O7P/c1-17(29(40)42-14-18-8-3-2-4-9-18)37-46(41,45-21-13-7-11-19-10-5-6-12-20(19)21)43-15-22-25(39)23(32)28(44-22)38-16-34-24-26(31)35-30(33)36-27(24)38/h2-13,16-17,22-23,25,28,39H,14-15H2,1H3,(H,37,41)(H2,33,35,36)/t17-,22+,23+,25+,28+,46?/m0/s1.

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

benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 671.02 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 71525151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).