[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate

C17H21F3N6O6 — CID 118441771

IUPAC[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate
SMILESNC1=N[C@@H](CO)[C@@H]2N[C@H](N)N[C@]23N1C[C@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C3(O)O
InChIInChI=1S/C17H21F3N6O6/c18-17(19,20)32-8-3-1-7(2-4-8)12(28)31-10-5-26-14(22)23-9(6-27)11-15(26,16(10,29)30)25-13(21)24-11/h1-4,9-11,13,24-25,27,29-30H,5-6,21H2,(H2,22,23)/t9-,10-,11-,13-,15-/m0/s1
InChIKeyBERBEQHITGMHEH-SFUXALCOSA-N
MW462.39 g/mol
LogP-2.70
Rot. Bonds4

About [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate

[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 118441771) has the molecular formula C17H21F3N6O6 and a molecular weight of 462.39 g/mol. Its IUPAC name is [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate
PubChem CID118441771
Molecular FormulaC17H21F3N6O6
Molecular Weight462.39 g/mol
Exact Mass462.15
IUPAC Name[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate
SMILESNC1=N[C@@H](CO)[C@@H]2N[C@H](N)N[C@]23N1C[C@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C3(O)O
InChIInChI=1S/C17H21F3N6O6/c18-17(19,20)32-8-3-1-7(2-4-8)12(28)31-10-5-26-14(22)23-9(6-27)11-15(26,16(10,29)30)25-13(21)24-11/h1-4,9-11,13,24-25,27,29-30H,5-6,21H2,(H2,22,23)/t9-,10-,11-,13-,15-/m0/s1
InChIKeyBERBEQHITGMHEH-SFUXALCOSA-N
XLogP-2.70
TPSA187.92 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.39
LogP ≤ 5-2.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate (CID 118441771) is [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate is NC1=N[C@@H](CO)[C@@H]2N[C@H](N)N[C@]23N1C[C@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C3(O)O.
What is the InChIKey of [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is BERBEQHITGMHEH-SFUXALCOSA-N. The full InChI is InChI=1S/C17H21F3N6O6/c18-17(19,20)32-8-3-1-7(2-4-8)12(28)31-10-5-26-14(22)23-9(6-27)11-15(26,16(10,29)30)25-13(21)24-11/h1-4,9-11,13,24-25,27,29-30H,5-6,21H2,(H2,22,23)/t9-,10-,11-,13-,15-/m0/s1.
What are the key properties of [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate?
[(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 462.39 g/mol, XLogP of -2.70, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 118441771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).