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

C31H29ClF3N6O8P — CID 162581854

About [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-amino-5-cyanopyrrolo[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-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate (PubChem CID 162581854) has the molecular formula C31H29ClF3N6O8P and a molecular weight of 737.03 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-amino-5-cyanopyrrolo[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-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
• PubChem CID: 162581854
• Molecular Formula: C31H29ClF3N6O8P
• Molecular Weight: 737.03 g/mol
• Exact Mass: 736.14
• IUPAC Name: [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate
• SMILES: C[C@]1(O)C(n2cc(C#N)c3c(N)ncnc32)OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)[C@H]1O
• InChI: InChI=1S/C31H29ClF3N6O8P/c1-29(44)24(42)22(48-27(29)41-13-18(12-36)23-25(37)38-16-39-26(23)41)15-47-50(45,49-20-8-6-19(32)7-9-20)40-30(10-11-30)28(43)46-14-17-4-2-3-5-21(17)31(33,34)35/h2-9,13,16,22,24,27,42,44H,10-11,14-15H2,1H3,(H,40,45)(H2,37,38,39)/t22?,24-,27?,29-,50?/m1/s1
• InChIKey: SIXUXLDKRHDRJW-PYBAXHEKSA-N
• XLogP: 4.64
• TPSA: 204.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.03
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-5-cyanopyrrolo[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-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate (CID 162581854) is [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-amino-5-cyanopyrrolo[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-5-cyanopyrrolo[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-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclopropane-1-carboxylate is C[C@]1(O)C(n2cc(C#N)c3c(N)ncnc32)OC(COP(=O)(NC2(C(=O)OCc3ccccc3C(F)(F)F)CC2)Oc2ccc(Cl)cc2)[C@H]1O.

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

The InChIKey is SIXUXLDKRHDRJW-PYBAXHEKSA-N. The full InChI is InChI=1S/C31H29ClF3N6O8P/c1-29(44)24(42)22(48-27(29)41-13-18(12-36)23-25(37)38-16-39-26(23)41)15-47-50(45,49-20-8-6-19(32)7-9-20)40-30(10-11-30)28(43)46-14-17-4-2-3-5-21(17)31(33,34)35/h2-9,13,16,22,24,27,42,44H,10-11,14-15H2,1H3,(H,40,45)(H2,37,38,39)/t22?,24-,27?,29-,50?/m1/s1.

What are the key properties of [2-(trifluoromethyl)phenyl]methyl 1-[[[(3R,4R)-5-(4-amino-5-cyanopyrrolo[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-5-cyanopyrrolo[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 737.03 g/mol, XLogP of 4.64, 11 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-5-cyanopyrrolo[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 162581854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).