[2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate

C25H34F3N7O6 — CID 123734895

IUPAC[2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESCCCCCCNC(=O)OCC1N=C(N)N2CC(OC(=O)c3ccc(C(F)(F)F)cc3)C(C)(O)C23C1N=C(N)N3O
InChIInChI=1S/C25H34F3N7O6/c1-3-4-5-6-11-31-22(37)40-13-16-18-24(35(39)21(30)33-18)23(2,38)17(12-34(24)20(29)32-16)41-19(36)14-7-9-15(10-8-14)25(26,27)28/h7-10,16-18,38-39H,3-6,11-13H2,1-2H3,(H2,29,32)(H2,30,33)(H,31,37)
InChIKeyKEAYZDFBCDHEEE-UHFFFAOYSA-N
MW585.58 g/mol
LogP1.39
Rot. Bonds9

About [2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate

[2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (PubChem CID 123734895) has the molecular formula C25H34F3N7O6 and a molecular weight of 585.58 g/mol. Its IUPAC name is [2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
PubChem CID123734895
Molecular FormulaC25H34F3N7O6
Molecular Weight585.58 g/mol
Exact Mass585.25
IUPAC Name[2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESCCCCCCNC(=O)OCC1N=C(N)N2CC(OC(=O)c3ccc(C(F)(F)F)cc3)C(C)(O)C23C1N=C(N)N3O
InChIInChI=1S/C25H34F3N7O6/c1-3-4-5-6-11-31-22(37)40-13-16-18-24(35(39)21(30)33-18)23(2,38)17(12-34(24)20(29)32-16)41-19(36)14-7-9-15(10-8-14)25(26,27)28/h7-10,16-18,38-39H,3-6,11-13H2,1-2H3,(H2,29,32)(H2,30,33)(H,31,37)
InChIKeyKEAYZDFBCDHEEE-UHFFFAOYSA-N
XLogP1.39
TPSA188.33 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (CID 123734895) is [2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is CCCCCCNC(=O)OCC1N=C(N)N2CC(OC(=O)c3ccc(C(F)(F)F)cc3)C(C)(O)C23C1N=C(N)N3O.
What is the InChIKey of [2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is KEAYZDFBCDHEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N7O6/c1-3-4-5-6-11-31-22(37)40-13-16-18-24(35(39)21(30)33-18)23(2,38)17(12-34(24)20(29)32-16)41-19(36)14-7-9-15(10-8-14)25(26,27)28/h7-10,16-18,38-39H,3-6,11-13H2,1-2H3,(H2,29,32)(H2,30,33)(H,31,37).
What are the key properties of [2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
[2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 585.58 g/mol, XLogP of 1.39, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-4-(hexylcarbamoyloxymethyl)-1,10-dihydroxy-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 123734895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).