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

C23H23F3N6O5 — CID 126501410

IUPAC[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate
SMILESNC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(-c5ccccc5C(F)(F)F)cc4)C(O)(O)[C@]23N1
InChIInChI=1S/C23H23F3N6O5/c24-23(25,26)14-4-2-1-3-13(14)11-5-7-12(8-6-11)18(34)37-16-9-32-20(28)29-15(10-33)17-21(32,22(16,35)36)31-19(27)30-17/h1-8,15-17,33,35-36H,9-10H2,(H2,28,29)(H3,27,30,31)/t15-,16-,17-,21-/m0/s1
InChIKeyJUXZMVUJYJEHLC-IAGYGMIVSA-N
MW520.47 g/mol
LogP-0.43
Rot. Bonds4

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

[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate (PubChem CID 126501410) has the molecular formula C23H23F3N6O5 and a molecular weight of 520.47 g/mol. Its IUPAC name is [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate
PubChem CID126501410
Molecular FormulaC23H23F3N6O5
Molecular Weight520.47 g/mol
Exact Mass520.17
IUPAC Name[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate
SMILESNC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(-c5ccccc5C(F)(F)F)cc4)C(O)(O)[C@]23N1
InChIInChI=1S/C23H23F3N6O5/c24-23(25,26)14-4-2-1-3-13(14)11-5-7-12(8-6-11)18(34)37-16-9-32-20(28)29-15(10-33)17-21(32,22(16,35)36)31-19(27)30-17/h1-8,15-17,33,35-36H,9-10H2,(H2,28,29)(H3,27,30,31)/t15-,16-,17-,21-/m0/s1
InChIKeyJUXZMVUJYJEHLC-IAGYGMIVSA-N
XLogP-0.43
TPSA179.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 5-0.43
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,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate (CID 126501410) is [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate is NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(-c5ccccc5C(F)(F)F)cc4)C(O)(O)[C@]23N1.
What is the InChIKey of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate?
The InChIKey is JUXZMVUJYJEHLC-IAGYGMIVSA-N. The full InChI is InChI=1S/C23H23F3N6O5/c24-23(25,26)14-4-2-1-3-13(14)11-5-7-12(8-6-11)18(34)37-16-9-32-20(28)29-15(10-33)17-21(32,22(16,35)36)31-19(27)30-17/h1-8,15-17,33,35-36H,9-10H2,(H2,28,29)(H3,27,30,31)/t15-,16-,17-,21-/m0/s1.
What are the key properties of [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate?
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate has a molecular weight of 520.47 g/mol, XLogP of -0.43, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-[2-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 126501410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).