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

C18H21F3N6O5 — CID 123999694

IUPAC[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESCC1(O)C(OC(=O)c2ccc(C(F)(F)F)cc2)CN2C(N)=NC(CO)C3N=C(N)N(O)C321
InChIInChI=1S/C18H21F3N6O5/c1-16(30)11(32-13(29)8-2-4-9(5-3-8)18(19,20)21)6-26-14(22)24-10(7-28)12-17(16,26)27(31)15(23)25-12/h2-5,10-12,28,30-31H,6-7H2,1H3,(H2,22,24)(H2,23,25)
InChIKeyOXYOQGKRTLKJAP-UHFFFAOYSA-N
MW458.40 g/mol
LogP-0.93
Rot. Bonds3

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

[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (PubChem CID 123999694) has the molecular formula C18H21F3N6O5 and a molecular weight of 458.40 g/mol. Its IUPAC name is [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
PubChem CID123999694
Molecular FormulaC18H21F3N6O5
Molecular Weight458.40 g/mol
Exact Mass458.15
IUPAC Name[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
SMILESCC1(O)C(OC(=O)c2ccc(C(F)(F)F)cc2)CN2C(N)=NC(CO)C3N=C(N)N(O)C321
InChIInChI=1S/C18H21F3N6O5/c1-16(30)11(32-13(29)8-2-4-9(5-3-8)18(19,20)21)6-26-14(22)24-10(7-28)12-17(16,26)27(31)15(23)25-12/h2-5,10-12,28,30-31H,6-7H2,1H3,(H2,22,24)(H2,23,25)
InChIKeyOXYOQGKRTLKJAP-UHFFFAOYSA-N
XLogP-0.93
TPSA170.23 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate (CID 123999694) is [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-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-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is CC1(O)C(OC(=O)c2ccc(C(F)(F)F)cc2)CN2C(N)=NC(CO)C3N=C(N)N(O)C321.
What is the InChIKey of [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is OXYOQGKRTLKJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O5/c1-16(30)11(32-13(29)8-2-4-9(5-3-8)18(19,20)21)6-26-14(22)24-10(7-28)12-17(16,26)27(31)15(23)25-12/h2-5,10-12,28,30-31H,6-7H2,1H3,(H2,22,24)(H2,23,25).
What are the key properties of [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate?
[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 458.40 g/mol, XLogP of -0.93, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 123999694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).