propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C29H37FN7O6P — CID 134176323

About propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 134176323) has the molecular formula C29H37FN7O6P and a molecular weight of 629.63 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 134176323
• Molecular Formula: C29H37FN7O6P
• Molecular Weight: 629.63 g/mol
• Exact Mass: 629.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@]1(F)C[C@H](C)[C@H](n2cnc3c(N(C)C)nc(N)nc32)O1)Oc1cccc2ccccc12
• InChI: InChI=1S/C29H37FN7O6P/c1-17(2)41-27(38)19(4)35-44(39,43-22-13-9-11-20-10-7-8-12-21(20)22)40-15-29(30)14-18(3)26(42-29)37-16-32-23-24(36(5)6)33-28(31)34-25(23)37/h7-13,16-19,26H,14-15H2,1-6H3,(H,35,39)(H2,31,33,34)/t18-,19-,26+,29-,44-/m0/s1
• InChIKey: BHCYAIBCYSCTRD-FZDMCRHBSA-N
• XLogP: 4.98
• TPSA: 155.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.63
LogP ≤ 5	4.98
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-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 134176323) is propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@]1(F)C[C@H](C)[C@H](n2cnc3c(N(C)C)nc(N)nc32)O1)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is BHCYAIBCYSCTRD-FZDMCRHBSA-N. The full InChI is InChI=1S/C29H37FN7O6P/c1-17(2)41-27(38)19(4)35-44(39,43-22-13-9-11-20-10-7-8-12-21(20)22)40-15-29(30)14-18(3)26(42-29)37-16-32-23-24(36(5)6)33-28(31)34-25(23)37/h7-13,16-19,26H,14-15H2,1-6H3,(H,35,39)(H2,31,33,34)/t18-,19-,26+,29-,44-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 629.63 g/mol, XLogP of 4.98, 11 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-(dimethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134176323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).