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

C18H21F3N6O5 — CID 118442201

IUPAC[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESC[C@H]1[C@H](OC(=O)c2ccc(C(F)(F)F)cc2)C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N)N13
InChIInChI=1S/C18H21F3N6O5/c1-7-12(32-13(29)8-2-4-9(5-3-8)18(19,20)21)17(30,31)16-11(25-14(22)26-16)10(6-28)24-15(23)27(7)16/h2-5,7,10-12,28,30-31H,6H2,1H3,(H2,23,24)(H3,22,25,26)/t7-,10-,11-,12-,16-/m0/s1
InChIKeyZKXXOFWQQCGRJK-HJUPUXBDSA-N
MW458.40 g/mol
LogP-1.71
Rot. Bonds3

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

[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (PubChem CID 118442201) has the molecular formula C18H21F3N6O5 and a molecular weight of 458.40 g/mol. Its IUPAC name is [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
PubChem CID118442201
Molecular FormulaC18H21F3N6O5
Molecular Weight458.40 g/mol
Exact Mass458.15
IUPAC Name[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESC[C@H]1[C@H](OC(=O)c2ccc(C(F)(F)F)cc2)C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N)N13
InChIInChI=1S/C18H21F3N6O5/c1-7-12(32-13(29)8-2-4-9(5-3-8)18(19,20)21)17(30,31)16-11(25-14(22)26-16)10(6-28)24-15(23)27(7)16/h2-5,7,10-12,28,30-31H,6H2,1H3,(H2,23,24)(H3,22,25,26)/t7-,10-,11-,12-,16-/m0/s1
InChIKeyZKXXOFWQQCGRJK-HJUPUXBDSA-N
XLogP-1.71
TPSA179.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500458.40
LogP ≤ 5-1.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-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 [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (CID 118442201) is [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is C[C@H]1[C@H](OC(=O)c2ccc(C(F)(F)F)cc2)C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N)N13.
What is the InChIKey of [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is ZKXXOFWQQCGRJK-HJUPUXBDSA-N. The full InChI is InChI=1S/C18H21F3N6O5/c1-7-12(32-13(29)8-2-4-9(5-3-8)18(19,20)21)17(30,31)16-11(25-14(22)26-16)10(6-28)24-15(23)27(7)16/h2-5,7,10-12,28,30-31H,6H2,1H3,(H2,23,24)(H3,22,25,26)/t7-,10-,11-,12-,16-/m0/s1.
What are the key properties of [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 458.40 g/mol, XLogP of -1.71, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 118442201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).