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

C32H35ClF3N6O8P — CID 162581858

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

[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate (PubChem CID 162581858) has the molecular formula C32H35ClF3N6O8P and a molecular weight of 755.09 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
• PubChem CID: 162581858
• Molecular Formula: C32H35ClF3N6O8P
• Molecular Weight: 755.09 g/mol
• Exact Mass: 754.19
• IUPAC Name: [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
• SMILES: CCN(N)c1ncnc2c1ccn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C32H35ClF3N6O8P/c1-3-42(37)27-22-12-15-41(26(22)38-18-39-27)28-30(2,45)25(43)24(49-28)17-48-51(46,50-21-10-8-20(33)9-11-21)40-31(13-14-31)29(44)47-16-19-6-4-5-7-23(19)32(34,35)36/h4-12,15,18,24-25,28,43,45H,3,13-14,16-17,37H2,1-2H3,(H,40,46)/t24?,25-,28?,30-,51?/m1/s1
• InChIKey: LCQKDBBSZGXSKX-MZJVXTLGSA-N
• XLogP: 4.88
• TPSA: 183.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.09
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate?

The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate (CID 162581858) is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate.

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

The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate is CCN(N)c1ncnc2c1ccn2C1OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O.

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

The InChIKey is LCQKDBBSZGXSKX-MZJVXTLGSA-N. The full InChI is InChI=1S/C32H35ClF3N6O8P/c1-3-42(37)27-22-12-15-41(26(22)38-18-39-27)28-30(2,45)25(43)24(49-28)17-48-51(46,50-21-10-8-20(33)9-11-21)40-31(13-14-31)29(44)47-16-19-6-4-5-7-23(19)32(34,35)36/h4-12,15,18,24-25,28,43,45H,3,13-14,16-17,37H2,1-2H3,(H,40,46)/t24?,25-,28?,30-,51?/m1/s1.

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

[2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate has a molecular weight of 755.09 g/mol, XLogP of 4.88, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 162581858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).