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

C23H23F3N6O5 — CID 118442578

IUPAC[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESNC1=N[C@H]2[C@H](CO)N=C(N)N3[C@@H](c4ccccc4)[C@H](OC(=O)c4ccc(C(F)(F)F)cc4)C(O)(O)[C@]23N1
InChIInChI=1S/C23H23F3N6O5/c24-23(25,26)13-8-6-12(7-9-13)18(34)37-17-15(11-4-2-1-3-5-11)32-20(28)29-14(10-33)16-21(32,22(17,35)36)31-19(27)30-16/h1-9,14-17,33,35-36H,10H2,(H2,28,29)(H3,27,30,31)/t14-,15-,16-,17-,21-/m0/s1
InChIKeyFBEFZYYUJTZLQO-QHXHSKPESA-N
MW520.47 g/mol
LogP-0.36
Rot. Bonds4

About [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-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-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (PubChem CID 118442578) has the molecular formula C23H23F3N6O5 and a molecular weight of 520.47 g/mol. Its IUPAC name is [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-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-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
PubChem CID118442578
Molecular FormulaC23H23F3N6O5
Molecular Weight520.47 g/mol
Exact Mass520.17
IUPAC Name[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESNC1=N[C@H]2[C@H](CO)N=C(N)N3[C@@H](c4ccccc4)[C@H](OC(=O)c4ccc(C(F)(F)F)cc4)C(O)(O)[C@]23N1
InChIInChI=1S/C23H23F3N6O5/c24-23(25,26)13-8-6-12(7-9-13)18(34)37-17-15(11-4-2-1-3-5-11)32-20(28)29-14(10-33)16-21(32,22(17,35)36)31-19(27)30-16/h1-9,14-17,33,35-36H,10H2,(H2,28,29)(H3,27,30,31)/t14-,15-,16-,17-,21-/m0/s1
InChIKeyFBEFZYYUJTZLQO-QHXHSKPESA-N
XLogP-0.36
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 ≤ 5-0.36
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-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 [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-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-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (CID 118442578) is [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-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 [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-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-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is NC1=N[C@H]2[C@H](CO)N=C(N)N3[C@@H](c4ccccc4)[C@H](OC(=O)c4ccc(C(F)(F)F)cc4)C(O)(O)[C@]23N1.
What is the InChIKey of [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is FBEFZYYUJTZLQO-QHXHSKPESA-N. The full InChI is InChI=1S/C23H23F3N6O5/c24-23(25,26)13-8-6-12(7-9-13)18(34)37-17-15(11-4-2-1-3-5-11)32-20(28)29-14(10-33)16-21(32,22(17,35)36)31-19(27)30-16/h1-9,14-17,33,35-36H,10H2,(H2,28,29)(H3,27,30,31)/t14-,15-,16-,17-,21-/m0/s1.
What are the key properties of [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-phenyl-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-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 520.47 g/mol, XLogP of -0.36, 4 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-phenyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 118442578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).