[(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-(trifluoromethylsulfanyl)benzoate

C17H19F3N6O5S — CID 118441767

IUPAC[(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-(trifluoromethylsulfanyl)benzoate
SMILESNC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(SC(F)(F)F)cc4)C(O)(O)[C@]23N1
InChIInChI=1S/C17H19F3N6O5S/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/h1-4,9-11,27,29-30H,5-6H2,(H2,22,23)(H3,21,24,25)/t9-,10-,11?,15-/m0/s1
InChIKeyUVGIVVHYPCOUNP-CPXVWFRBSA-N
MW476.44 g/mol
LogP-1.51
Rot. Bonds4

About [(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-(trifluoromethylsulfanyl)benzoate

[(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-(trifluoromethylsulfanyl)benzoate (PubChem CID 118441767) has the molecular formula C17H19F3N6O5S and a molecular weight of 476.44 g/mol. Its IUPAC name is [(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-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[(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-(trifluoromethylsulfanyl)benzoate
PubChem CID118441767
Molecular FormulaC17H19F3N6O5S
Molecular Weight476.44 g/mol
Exact Mass476.11
IUPAC Name[(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-(trifluoromethylsulfanyl)benzoate
SMILESNC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(SC(F)(F)F)cc4)C(O)(O)[C@]23N1
InChIInChI=1S/C17H19F3N6O5S/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/h1-4,9-11,27,29-30H,5-6H2,(H2,22,23)(H3,21,24,25)/t9-,10-,11?,15-/m0/s1
InChIKeyUVGIVVHYPCOUNP-CPXVWFRBSA-N
XLogP-1.51
TPSA179.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.44
LogP ≤ 5-1.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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-(trifluoromethylsulfanyl)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 [(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-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of [(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-(trifluoromethylsulfanyl)benzoate (CID 118441767) is [(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-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for [(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-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for [(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-(trifluoromethylsulfanyl)benzoate is NC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccc(SC(F)(F)F)cc4)C(O)(O)[C@]23N1.
What is the InChIKey of [(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-(trifluoromethylsulfanyl)benzoate?
The InChIKey is UVGIVVHYPCOUNP-CPXVWFRBSA-N. The full InChI is InChI=1S/C17H19F3N6O5S/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/h1-4,9-11,27,29-30H,5-6H2,(H2,22,23)(H3,21,24,25)/t9-,10-,11?,15-/m0/s1.
What are the key properties of [(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-(trifluoromethylsulfanyl)benzoate?
[(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-(trifluoromethylsulfanyl)benzoate has a molecular weight of 476.44 g/mol, XLogP of -1.51, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 118441767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).