(2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate

C35H38F2N7O10P — CID 71592213

About (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate

(2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate (PubChem CID 71592213) has the molecular formula C35H38F2N7O10P and a molecular weight of 785.70 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate
• PubChem CID: 71592213
• Molecular Formula: C35H38F2N7O10P
• Molecular Weight: 785.70 g/mol
• Exact Mass: 785.24
• IUPAC Name: (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](N[C@@H](C)C=O)C(=O)OCc2ccc(F)cc2F)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C35H38F2N7O10P/c1-4-50-31-27-30(41-34(38)42-31)44(18-39-27)33-35(3,48)28(46)26(53-33)17-52-55(49,54-25-11-7-9-20-8-5-6-10-23(20)25)43-29(40-19(2)15-45)32(47)51-16-21-12-13-22(36)14-24(21)37/h5-15,18-19,26,28-29,33,40,46,48H,4,16-17H2,1-3H3,(H,43,49)(H2,38,41,42)/t19-,26+,28+,29+,33+,35+,55?/m0/s1
• InChIKey: OZJXCWCIARFMBJ-PNABXALTSA-N
• XLogP: 3.29
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.70
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate?

The IUPAC name of (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate (CID 71592213) is (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate.

What is the SMILES notation for (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate?

The canonical SMILES for (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](N[C@@H](C)C=O)C(=O)OCc2ccc(F)cc2F)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate?

The InChIKey is OZJXCWCIARFMBJ-PNABXALTSA-N. The full InChI is InChI=1S/C35H38F2N7O10P/c1-4-50-31-27-30(41-34(38)42-31)44(18-39-27)33-35(3,48)28(46)26(53-33)17-52-55(49,54-25-11-7-9-20-8-5-6-10-23(20)25)43-29(40-19(2)15-45)32(47)51-16-21-12-13-22(36)14-24(21)37/h5-15,18-19,26,28-29,33,40,46,48H,4,16-17H2,1-3H3,(H,43,49)(H2,38,41,42)/t19-,26+,28+,29+,33+,35+,55?/m0/s1.

What are the key properties of (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate?

(2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate has a molecular weight of 785.70 g/mol, XLogP of 3.29, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)methyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-2-[[(2S)-1-oxopropan-2-yl]amino]acetate is sourced from PubChem (CID 71592213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).