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

C16H16F3N5O4 — CID 156747480

IUPACN-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide
SMILESC#CCn1c(=O)n(C2CCC(CC(F)(F)F)O2)c2nc(NC(C)=O)[nH]c(=O)c21
InChIInChI=1S/C16H16F3N5O4/c1-3-6-23-11-12(21-14(20-8(2)25)22-13(11)26)24(15(23)27)10-5-4-9(28-10)7-16(17,18)19/h1,9-10H,4-7H2,2H3,(H2,20,21,22,25,26)
InChIKeyBJUUFLVEWQJYFV-UHFFFAOYSA-N
MW399.33 g/mol
LogP1.11
Rot. Bonds4

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

N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide (PubChem CID 156747480) has the molecular formula C16H16F3N5O4 and a molecular weight of 399.33 g/mol. Its IUPAC name is N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide
PubChem CID156747480
Molecular FormulaC16H16F3N5O4
Molecular Weight399.33 g/mol
Exact Mass399.12
IUPAC NameN-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide
SMILESC#CCn1c(=O)n(C2CCC(CC(F)(F)F)O2)c2nc(NC(C)=O)[nH]c(=O)c21
InChIInChI=1S/C16H16F3N5O4/c1-3-6-23-11-12(21-14(20-8(2)25)22-13(11)26)24(15(23)27)10-5-4-9(28-10)7-16(17,18)19/h1,9-10H,4-7H2,2H3,(H2,20,21,22,25,26)
InChIKeyBJUUFLVEWQJYFV-UHFFFAOYSA-N
XLogP1.11
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide?
The IUPAC name of N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide (CID 156747480) is N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide?
The canonical SMILES for N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide is C#CCn1c(=O)n(C2CCC(CC(F)(F)F)O2)c2nc(NC(C)=O)[nH]c(=O)c21.
What is the InChIKey of N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide?
The InChIKey is BJUUFLVEWQJYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O4/c1-3-6-23-11-12(21-14(20-8(2)25)22-13(11)26)24(15(23)27)10-5-4-9(28-10)7-16(17,18)19/h1,9-10H,4-7H2,2H3,(H2,20,21,22,25,26).
What are the key properties of N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide?
N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide has a molecular weight of 399.33 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,8-dioxo-7-prop-2-ynyl-9-[5-(2,2,2-trifluoroethyl)oxolan-2-yl]-1H-purin-2-yl]acetamide is sourced from PubChem (CID 156747480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).