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

C31H33ClF3N6O8P — CID 162581863

About [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(methyl)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(methyl)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 162581863) has the molecular formula C31H33ClF3N6O8P and a molecular weight of 741.06 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(methyl)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(methyl)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: 162581863
• Molecular Formula: C31H33ClF3N6O8P
• Molecular Weight: 741.06 g/mol
• Exact Mass: 740.17
• IUPAC Name: [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
• SMILES: CN(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/C31H33ClF3N6O8P/c1-29(44)24(42)23(48-27(29)41-14-11-21-25(40(2)36)37-17-38-26(21)41)16-47-50(45,49-20-9-7-19(32)8-10-20)39-30(12-13-30)28(43)46-15-18-5-3-4-6-22(18)31(33,34)35/h3-11,14,17,23-24,27,42,44H,12-13,15-16,36H2,1-2H3,(H,39,45)/t23?,24-,27?,29-,50?/m1/s1
• InChIKey: RANYYJZAKJABQN-HKSFYZJJSA-N
• XLogP: 4.49
• TPSA: 183.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.06
LogP ≤ 5	4.49
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(methyl)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(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate (CID 162581863) is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(methyl)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(methyl)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(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate is CN(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(methyl)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 RANYYJZAKJABQN-HKSFYZJJSA-N. The full InChI is InChI=1S/C31H33ClF3N6O8P/c1-29(44)24(42)23(48-27(29)41-14-11-21-25(40(2)36)37-17-38-26(21)41)16-47-50(45,49-20-9-7-19(32)8-10-20)39-30(12-13-30)28(43)46-15-18-5-3-4-6-22(18)31(33,34)35/h3-11,14,17,23-24,27,42,44H,12-13,15-16,36H2,1-2H3,(H,39,45)/t23?,24-,27?,29-,50?/m1/s1.

What are the key properties of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-[4-[amino(methyl)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(methyl)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 741.06 g/mol, XLogP of 4.49, 12 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(methyl)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 162581863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).