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

C17H19F3N6O5 — CID 118441860

IUPAC[(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate
SMILESNC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccccc4C(F)(F)F)C(O)(O)C23N1
InChIInChI=1S/C17H19F3N6O5/c18-17(19,20)8-4-2-1-3-7(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
InChIKeyJASALYCADJWQID-ZNPWSYNXSA-N
MW444.37 g/mol
LogP-2.10
Rot. Bonds3

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

[(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate (PubChem CID 118441860) has the molecular formula C17H19F3N6O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate
PubChem CID118441860
Molecular FormulaC17H19F3N6O5
Molecular Weight444.37 g/mol
Exact Mass444.14
IUPAC Name[(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate
SMILESNC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccccc4C(F)(F)F)C(O)(O)C23N1
InChIInChI=1S/C17H19F3N6O5/c18-17(19,20)8-4-2-1-3-7(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
InChIKeyJASALYCADJWQID-ZNPWSYNXSA-N
XLogP-2.10
TPSA179.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500444.37
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate (CID 118441860) is [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate is NC1=NC2[C@H](CO)N=C(N)N3C[C@H](OC(=O)c4ccccc4C(F)(F)F)C(O)(O)C23N1.
What is the InChIKey of [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate?
The InChIKey is JASALYCADJWQID-ZNPWSYNXSA-N. The full InChI is InChI=1S/C17H19F3N6O5/c18-17(19,20)8-4-2-1-3-7(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)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate?
[(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate has a molecular weight of 444.37 g/mol, XLogP of -2.10, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 118441860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).