[(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] 2-methyl-5-(trifluoromethyl)benzoate

C19H23F3N6O5 — CID 126501429

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] 2-methyl-5-(trifluoromethyl)benzoate
SMILESCc1ccc(C(F)(F)F)cc1C(=O)O[C@H]1[C@H](C)N2C(N)=N[C@@H](CO)[C@@H]3N=C(N)N[C@@]32C1(O)O
InChIInChI=1S/C19H23F3N6O5/c1-7-3-4-9(19(20,21)22)5-10(7)14(30)33-13-8(2)28-16(24)25-11(6-29)12-17(28,18(13,31)32)27-15(23)26-12/h3-5,8,11-13,29,31-32H,6H2,1-2H3,(H2,24,25)(H3,23,26,27)/t8-,11-,12-,13-,17-/m0/s1
InChIKeyCAYBMCZDXFXGEH-FTIWDDHFSA-N
MW472.42 g/mol
LogP-1.40
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] 2-methyl-5-(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] 2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 126501429) has the molecular formula C19H23F3N6O5 and a molecular weight of 472.42 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] 2-methyl-5-(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] 2-methyl-5-(trifluoromethyl)benzoate
PubChem CID126501429
Molecular FormulaC19H23F3N6O5
Molecular Weight472.42 g/mol
Exact Mass472.17
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] 2-methyl-5-(trifluoromethyl)benzoate
SMILESCc1ccc(C(F)(F)F)cc1C(=O)O[C@H]1[C@H](C)N2C(N)=N[C@@H](CO)[C@@H]3N=C(N)N[C@@]32C1(O)O
InChIInChI=1S/C19H23F3N6O5/c1-7-3-4-9(19(20,21)22)5-10(7)14(30)33-13-8(2)28-16(24)25-11(6-29)12-17(28,18(13,31)32)27-15(23)26-12/h3-5,8,11-13,29,31-32H,6H2,1-2H3,(H2,24,25)(H3,23,26,27)/t8-,11-,12-,13-,17-/m0/s1
InChIKeyCAYBMCZDXFXGEH-FTIWDDHFSA-N
XLogP-1.40
TPSA179.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.42
LogP ≤ 5-1.40
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] 2-methyl-5-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 2-methyl-5-(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] 2-methyl-5-(trifluoromethyl)benzoate (CID 126501429) 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] 2-methyl-5-(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] 2-methyl-5-(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] 2-methyl-5-(trifluoromethyl)benzoate is Cc1ccc(C(F)(F)F)cc1C(=O)O[C@H]1[C@H](C)N2C(N)=N[C@@H](CO)[C@@H]3N=C(N)N[C@@]32C1(O)O.
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] 2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is CAYBMCZDXFXGEH-FTIWDDHFSA-N. The full InChI is InChI=1S/C19H23F3N6O5/c1-7-3-4-9(19(20,21)22)5-10(7)14(30)33-13-8(2)28-16(24)25-11(6-29)12-17(28,18(13,31)32)27-15(23)26-12/h3-5,8,11-13,29,31-32H,6H2,1-2H3,(H2,24,25)(H3,23,26,27)/t8-,11-,12-,13-,17-/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] 2-methyl-5-(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] 2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 472.42 g/mol, XLogP of -1.40, 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] 2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 126501429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).