N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide

C9H8F3N5O3 — CID 175363975

IUPACN-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide
SMILESCC(=O)Nc1nc2[nH]c(=O)n(C(F)C(F)F)c2c(=O)[nH]1
InChIInChI=1S/C9H8F3N5O3/c1-2(18)13-8-14-6-3(7(19)16-8)17(9(20)15-6)5(12)4(10)11/h4-5H,1H3,(H3,13,14,15,16,18,19,20)
InChIKeyAIOLAPOJYHRIPQ-UHFFFAOYSA-N
MW291.19 g/mol
LogP0.10
Rot. Bonds3

About N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide

N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide (PubChem CID 175363975) has the molecular formula C9H8F3N5O3 and a molecular weight of 291.19 g/mol. Its IUPAC name is N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide
PubChem CID175363975
Molecular FormulaC9H8F3N5O3
Molecular Weight291.19 g/mol
Exact Mass291.06
IUPAC NameN-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide
SMILESCC(=O)Nc1nc2[nH]c(=O)n(C(F)C(F)F)c2c(=O)[nH]1
InChIInChI=1S/C9H8F3N5O3/c1-2(18)13-8-14-6-3(7(19)16-8)17(9(20)15-6)5(12)4(10)11/h4-5H,1H3,(H3,13,14,15,16,18,19,20)
InChIKeyAIOLAPOJYHRIPQ-UHFFFAOYSA-N
XLogP0.10
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Liberine
CID 46926249
Pepteridine B
CID 146684613
Pyrimidine, 2,4-diamino-1,6-dihydro-1-methyl-6-oxo-5-trifluoroacetamido-
CID 130154906
pyrimidine, 2,4-diamino-6-hydroxy-5-(N-methyl)trifluoroacetamido-
CID 137273006
2-amino-8-fluoro-9-propan-2-yl-7,8-dihydro-1H-purin-6-one
CID 153603378
N-[6,8-dioxo-7-(3,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide
CID 156391992
2-Amino-7-(2,2,2-trifluoroethyl)-1,9-dihydropurine-6,8-dione
CID 156392282
2-Amino-7-(3,3,3-trifluoropropyl)-1,9-dihydropurine-6,8-dione
CID 156392287
N-[6,8-dioxo-7-(2,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide
CID 156392440
N-[9-methyl-6,8-dioxo-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide
CID 156435327
2-amino-9-methyl-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
CID 156435329
N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide
CID 156747537

Frequently Asked Questions

What is the IUPAC name of N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide?
The IUPAC name of N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide (CID 175363975) is N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide.
What is the SMILES notation for N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide?
The canonical SMILES for N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide is CC(=O)Nc1nc2[nH]c(=O)n(C(F)C(F)F)c2c(=O)[nH]1.
What is the InChIKey of N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide?
The InChIKey is AIOLAPOJYHRIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O3/c1-2(18)13-8-14-6-3(7(19)16-8)17(9(20)15-6)5(12)4(10)11/h4-5H,1H3,(H3,13,14,15,16,18,19,20).
What are the key properties of N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide?
N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide has a molecular weight of 291.19 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide is sourced from PubChem (CID 175363975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).