N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide

C16H17F6N5O4 — CID 156747502

IUPACN-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(c(=O)[nH]1)n(CCC(F)(F)F)c(=O)n2C1CCC(CC(F)(F)F)O1
InChIInChI=1S/C16H17F6N5O4/c1-7(28)23-13-24-11-10(12(29)25-13)26(5-4-15(17,18)19)14(30)27(11)9-3-2-8(31-9)6-16(20,21)22/h8-9H,2-6H2,1H3,(H2,23,24,25,28,29)
InChIKeyQTXWLHGMXWKUIP-UHFFFAOYSA-N
MW457.33 g/mol
LogP2.43
Rot. Bonds5

About N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide

N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide (PubChem CID 156747502) has the molecular formula C16H17F6N5O4 and a molecular weight of 457.33 g/mol. Its IUPAC name is N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide
PubChem CID156747502
Molecular FormulaC16H17F6N5O4
Molecular Weight457.33 g/mol
Exact Mass457.12
IUPAC NameN-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(c(=O)[nH]1)n(CCC(F)(F)F)c(=O)n2C1CCC(CC(F)(F)F)O1
InChIInChI=1S/C16H17F6N5O4/c1-7(28)23-13-24-11-10(12(29)25-13)26(5-4-15(17,18)19)14(30)27(11)9-3-2-8(31-9)6-16(20,21)22/h8-9H,2-6H2,1H3,(H2,23,24,25,28,29)
InChIKeyQTXWLHGMXWKUIP-UHFFFAOYSA-N
XLogP2.43
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,4S,5R)-2-[2-acetamido-6,8-dioxo-7-(2,2,2-trifluoroethyl)-1H-purin-9-yl]-4-fluoro-5-propyloxolan-3-yl] acetate
CID 156404742
2-amino-7-propyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 156435210
2-amino-9-[(4R)-4-fluoro-5-propyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
CID 156435220
N-[2-amino-5-[butyl(methyl)amino]-6-oxo-1H-pyrimidin-4-yl]-N-(4-fluoro-5-propyloxolan-2-yl)formamide
CID 156435258
[(1R)-1-[(2S,5R)-5-[2-acetamido-6,8-dioxo-7-(3,3,3-trifluoropropyl)-1H-purin-9-yl]oxolan-2-yl]-2,2,2-trifluoroethyl] acetate
CID 156435305
[(1S)-1-[(2S,5R)-5-[2-acetamido-6,8-dioxo-7-(3,3,3-trifluoropropyl)-1H-purin-9-yl]oxolan-2-yl]-2,2,2-trifluoroethyl] acetate
CID 156435306
2-amino-9-(4-fluoro-5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione
CID 156435314
2-amino-9-[(4R)-4-fluoro-5-propyloxolan-2-yl]-7-propyl-1H-purine-6,8-dione
CID 156435322
[(1S)-1-[(2S,5R)-5-[2-acetamido-7-(cyclopropylmethyl)-6,8-dioxo-1H-purin-9-yl]oxolan-2-yl]-2,2,2-trifluoroethyl] acetate
CID 156435330
N-[2-amino-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-4-yl]-N-[5-(2-fluoroethyl)oxolan-2-yl]formamide
CID 156435629
2-amino-7-(cyclopropylmethyl)-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 156435669
2-amino-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 156435734

Frequently Asked Questions

What is the IUPAC name of N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide?
The IUPAC name of N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide (CID 156747502) is N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide?
The canonical SMILES for N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide is CC(=O)Nc1nc2c(c(=O)[nH]1)n(CCC(F)(F)F)c(=O)n2C1CCC(CC(F)(F)F)O1.
What is the InChIKey of N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide?
The InChIKey is QTXWLHGMXWKUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N5O4/c1-7(28)23-13-24-11-10(12(29)25-13)26(5-4-15(17,18)19)14(30)27(11)9-3-2-8(31-9)6-16(20,21)22/h8-9H,2-6H2,1H3,(H2,23,24,25,28,29).
What are the key properties of N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide?
N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide has a molecular weight of 457.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,8-dioxo-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purin-2-yl]acetamide is sourced from PubChem (CID 156747502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).