[(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate

C25H27F3N6O4 — CID 118442949

IUPAC[(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESCC[C@]1(O)[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)N2C(N)=N[C@@H](CO)C3N=C(N)N[C@@]321
InChIInChI=1S/C25H27F3N6O4/c1-2-23(37)19(38-20(36)14-8-10-15(11-9-14)25(26,27)28)17(13-6-4-3-5-7-13)34-22(30)31-16(12-35)18-24(23,34)33-21(29)32-18/h3-11,16-19,35,37H,2,12H2,1H3,(H2,30,31)(H3,29,32,33)/t16-,17-,18?,19-,23-,24-/m0/s1
InChIKeyGEOCYCTUXKMROX-WWSQPFPHSA-N
MW532.52 g/mol
LogP1.10
Rot. Bonds5

About [(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate

[(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (PubChem CID 118442949) has the molecular formula C25H27F3N6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is [(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
PubChem CID118442949
Molecular FormulaC25H27F3N6O4
Molecular Weight532.52 g/mol
Exact Mass532.20
IUPAC Name[(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESCC[C@]1(O)[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)N2C(N)=N[C@@H](CO)C3N=C(N)N[C@@]321
InChIInChI=1S/C25H27F3N6O4/c1-2-23(37)19(38-20(36)14-8-10-15(11-9-14)25(26,27)28)17(13-6-4-3-5-7-13)34-22(30)31-16(12-35)18-24(23,34)33-21(29)32-18/h3-11,16-19,35,37H,2,12H2,1H3,(H2,30,31)(H3,29,32,33)/t16-,17-,18?,19-,23-,24-/m0/s1
InChIKeyGEOCYCTUXKMROX-WWSQPFPHSA-N
XLogP1.10
TPSA158.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (CID 118442949) is [(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is CC[C@]1(O)[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)N2C(N)=N[C@@H](CO)C3N=C(N)N[C@@]321.
What is the InChIKey of [(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is GEOCYCTUXKMROX-WWSQPFPHSA-N. The full InChI is InChI=1S/C25H27F3N6O4/c1-2-23(37)19(38-20(36)14-8-10-15(11-9-14)25(26,27)28)17(13-6-4-3-5-7-13)34-22(30)31-16(12-35)18-24(23,34)33-21(29)32-18/h3-11,16-19,35,37H,2,12H2,1H3,(H2,30,31)(H3,29,32,33)/t16-,17-,18?,19-,23-,24-/m0/s1.
What are the key properties of [(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
[(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 532.52 g/mol, XLogP of 1.10, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,8S,9S,10R,10aS)-2,6-diamino-10-ethyl-10-hydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 118442949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).