[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate

C30H33ClF3N6O8PS — CID 143327787

About [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate

[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 143327787) has the molecular formula C30H33ClF3N6O8PS and a molecular weight of 761.12 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 143327787
• Molecular Formula: C30H33ClF3N6O8PS
• Molecular Weight: 761.12 g/mol
• Exact Mass: 760.15
• IUPAC Name: [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
• SMILES: CSc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)(C)C(=O)OCc2ccccc2C(F)(F)F)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C30H33ClF3N6O8PS/c1-28(2,26(42)45-13-16-7-5-6-8-19(16)30(32,33)34)39-49(44,48-18-11-9-17(31)10-12-18)46-14-20-22(41)29(3,43)25(47-20)40-15-36-21-23(40)37-27(35)38-24(21)50-4/h5-12,15,20,22,25,41,43H,13-14H2,1-4H3,(H,39,44)(H2,35,37,38)/t20?,22-,25?,29-,49?/m1/s1
• InChIKey: VIDOBNZFUARFQI-NLZLZLRVSA-N
• XLogP: 5.13
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.12
LogP ≤ 5	5.13
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 [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate (CID 143327787) is [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate is CSc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)(C)C(=O)OCc2ccccc2C(F)(F)F)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate?

The InChIKey is VIDOBNZFUARFQI-NLZLZLRVSA-N. The full InChI is InChI=1S/C30H33ClF3N6O8PS/c1-28(2,26(42)45-13-16-7-5-6-8-19(16)30(32,33)34)39-49(44,48-18-11-9-17(31)10-12-18)46-14-20-22(41)29(3,43)25(47-20)40-15-36-21-23(40)37-27(35)38-24(21)50-4/h5-12,15,20,22,25,41,43H,13-14H2,1-4H3,(H,39,44)(H2,35,37,38)/t20?,22-,25?,29-,49?/m1/s1.

What are the key properties of [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate?

[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 761.12 g/mol, XLogP of 5.13, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).