N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide

C10H10F3N5O3 — CID 175363982

IUPACN-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide
SMILESCC(=O)Nc1nc2[nH]c(=O)n(CC(F)C(F)F)c2c(=O)[nH]1
InChIInChI=1S/C10H10F3N5O3/c1-3(19)14-9-15-7-5(8(20)17-9)18(10(21)16-7)2-4(11)6(12)13/h4,6H,2H2,1H3,(H3,14,15,16,17,19,20,21)
InChIKeyJTJSJEUNZGWMFE-UHFFFAOYSA-N
MW305.22 g/mol
LogP-0.03
Rot. Bonds4

About N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide

N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide (PubChem CID 175363982) has the molecular formula C10H10F3N5O3 and a molecular weight of 305.22 g/mol. Its IUPAC name is N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide
PubChem CID175363982
Molecular FormulaC10H10F3N5O3
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC NameN-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide
SMILESCC(=O)Nc1nc2[nH]c(=O)n(CC(F)C(F)F)c2c(=O)[nH]1
InChIInChI=1S/C10H10F3N5O3/c1-3(19)14-9-15-7-5(8(20)17-9)18(10(21)16-7)2-4(11)6(12)13/h4,6H,2H2,1H3,(H3,14,15,16,17,19,20,21)
InChIKeyJTJSJEUNZGWMFE-UHFFFAOYSA-N
XLogP-0.03
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide?
The IUPAC name of N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide (CID 175363982) is N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide.
What is the SMILES notation for N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide?
The canonical SMILES for N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide is CC(=O)Nc1nc2[nH]c(=O)n(CC(F)C(F)F)c2c(=O)[nH]1.
What is the InChIKey of N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide?
The InChIKey is JTJSJEUNZGWMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O3/c1-3(19)14-9-15-7-5(8(20)17-9)18(10(21)16-7)2-4(11)6(12)13/h4,6H,2H2,1H3,(H3,14,15,16,17,19,20,21).
What are the key properties of N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide?
N-[6,8-dioxo-7-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide has a molecular weight of 305.22 g/mol, XLogP of -0.03, 4 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-(2,3,3-trifluoropropyl)-1,9-dihydropurin-2-yl]acetamide is sourced from PubChem (CID 175363982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).