[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate

C33H38ClF3N7O8P — CID 162581871

About [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate

[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (PubChem CID 162581871) has the molecular formula C33H38ClF3N7O8P and a molecular weight of 784.13 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
• PubChem CID: 162581871
• Molecular Formula: C33H38ClF3N7O8P
• Molecular Weight: 784.13 g/mol
• Exact Mass: 783.22
• IUPAC Name: [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
• SMILES: CCN(N)c1nc(N)nc2c1ccn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C33H38ClF3N7O8P/c1-3-44(39)27-22-13-16-43(26(22)40-30(38)41-27)28-31(2,47)25(45)24(51-28)18-50-53(48,52-21-11-9-20(34)10-12-21)42-32(14-6-15-32)29(46)49-17-19-7-4-5-8-23(19)33(35,36)37/h4-5,7-13,16,24-25,28,45,47H,3,6,14-15,17-18,39H2,1-2H3,(H,42,48)(H2,38,40,41)/t24?,25-,28?,31-,53?/m1/s1
• InChIKey: JEETVFCEBFRVLM-NYQQMKCNSA-N
• XLogP: 4.85
• TPSA: 209.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.13
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?

The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate (CID 162581871) is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate.

What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?

The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is CCN(N)c1nc(N)nc2c1ccn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CCC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?

The InChIKey is JEETVFCEBFRVLM-NYQQMKCNSA-N. The full InChI is InChI=1S/C33H38ClF3N7O8P/c1-3-44(39)27-22-13-16-43(26(22)40-30(38)41-27)28-31(2,47)25(45)24(51-28)18-50-53(48,52-21-11-9-20(34)10-12-21)42-32(14-6-15-32)29(46)49-17-19-7-4-5-8-23(19)33(35,36)37/h4-5,7-13,16,24-25,28,45,47H,3,6,14-15,17-18,39H2,1-2H3,(H,42,48)(H2,38,40,41)/t24?,25-,28?,31-,53?/m1/s1.

What are the key properties of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate?

[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate has a molecular weight of 784.13 g/mol, XLogP of 4.85, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[2-amino-4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 162581871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).