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

C17H19F3N6O4 — CID 118442002

IUPAC[(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESNC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(C(F)(F)F)cc4)[C@H](O)[C@]23N1
InChIInChI=1S/C17H19F3N6O4/c18-17(19,20)8-3-1-7(2-4-8)13(29)30-10-5-26-15(22)23-9(6-27)11-16(26,12(10)28)25-14(21)24-11/h1-4,9-12,27-28H,5-6H2,(H2,22,23)(H3,21,24,25)/t9-,10-,11?,12-,16-/m0/s1
InChIKeyYUNQTPLFDGBIKV-KQKGWSIVSA-N
MW428.37 g/mol
LogP-1.42
Rot. Bonds3

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

[(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (PubChem CID 118442002) has the molecular formula C17H19F3N6O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is [(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
PubChem CID118442002
Molecular FormulaC17H19F3N6O4
Molecular Weight428.37 g/mol
Exact Mass428.14
IUPAC Name[(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESNC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(C(F)(F)F)cc4)[C@H](O)[C@]23N1
InChIInChI=1S/C17H19F3N6O4/c18-17(19,20)8-3-1-7(2-4-8)13(29)30-10-5-26-15(22)23-9(6-27)11-16(26,12(10)28)25-14(21)24-11/h1-4,9-12,27-28H,5-6H2,(H2,22,23)(H3,21,24,25)/t9-,10-,11?,12-,16-/m0/s1
InChIKeyYUNQTPLFDGBIKV-KQKGWSIVSA-N
XLogP-1.42
TPSA158.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[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,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (CID 118442002) is [(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is NC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(C(F)(F)F)cc4)[C@H](O)[C@]23N1.
What is the InChIKey of [(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is YUNQTPLFDGBIKV-KQKGWSIVSA-N. The full InChI is InChI=1S/C17H19F3N6O4/c18-17(19,20)8-3-1-7(2-4-8)13(29)30-10-5-26-15(22)23-9(6-27)11-16(26,12(10)28)25-14(21)24-11/h1-4,9-12,27-28H,5-6H2,(H2,22,23)(H3,21,24,25)/t9-,10-,11?,12-,16-/m0/s1.
What are the key properties of [(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
[(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 428.37 g/mol, XLogP of -1.42, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,9S,10R,10aS)-2,6-diamino-10-hydroxy-4-(hydroxymethyl)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 118442002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).