N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide

C39H47F6N9O7 — CID 160655095

IUPACN-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide
SMILESCCC1(CC)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](NC(=O)C(F)(F)F)C1C.CCC1(CC)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](NC(=O)C(F)(F)F)C1C
InChIInChI=1S/C23H25F3N6O3.C16H22F3N3O4/c1-4-22(5-2)13(3)15(30-21(34)23(24,25)26)20(35-22)32-12-29-16-17(27-11-28-18(16)32)31-19(33)14-9-7-6-8-10-14;1-5-15(6-2)9(4)10(20-13(24)16(17,18)19)12(26-15)22-7-8(3)11(23)21-14(22)25/h6-13,15,20H,4-5H2,1-3H3,(H,30,34)(H,27,28,31,33);7,9-10,12H,5-6H2,1-4H3,(H,20,24)(H,21,23,25)/t13?,15-,20+;9?,10-,12+/m00/s1
InChIKeyRKYANAPJABIIQJ-ISTVOXIKSA-N
MW867.85 g/mol
LogP5.47
Rot. Bonds10

About N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide

N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 160655095) has the molecular formula C39H47F6N9O7 and a molecular weight of 867.85 g/mol. Its IUPAC name is N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID160655095
Molecular FormulaC39H47F6N9O7
Molecular Weight867.85 g/mol
Exact Mass867.35
IUPAC NameN-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide
SMILESCCC1(CC)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](NC(=O)C(F)(F)F)C1C.CCC1(CC)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](NC(=O)C(F)(F)F)C1C
InChIInChI=1S/C23H25F3N6O3.C16H22F3N3O4/c1-4-22(5-2)13(3)15(30-21(34)23(24,25)26)20(35-22)32-12-29-16-17(27-11-28-18(16)32)31-19(33)14-9-7-6-8-10-14;1-5-15(6-2)9(4)10(20-13(24)16(17,18)19)12(26-15)22-7-8(3)11(23)21-14(22)25/h6-13,15,20H,4-5H2,1-3H3,(H,30,34)(H,27,28,31,33);7,9-10,12H,5-6H2,1-4H3,(H,20,24)(H,21,23,25)/t13?,15-,20+;9?,10-,12+/m00/s1
InChIKeyRKYANAPJABIIQJ-ISTVOXIKSA-N
XLogP5.47
TPSA204.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.85
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

[(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate
CID 173464909
N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 165004962
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071390
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 174097696
N-[9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,5R)-5-ethyl-3-fluoro-4-oxooxolan-2-yl]purin-6-yl]benzamide
CID 163435381
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide (CID 160655095) is N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide is CCC1(CC)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](NC(=O)C(F)(F)F)C1C.CCC1(CC)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](NC(=O)C(F)(F)F)C1C.
What is the InChIKey of N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is RKYANAPJABIIQJ-ISTVOXIKSA-N. The full InChI is InChI=1S/C23H25F3N6O3.C16H22F3N3O4/c1-4-22(5-2)13(3)15(30-21(34)23(24,25)26)20(35-22)32-12-29-16-17(27-11-28-18(16)32)31-19(33)14-9-7-6-8-10-14;1-5-15(6-2)9(4)10(20-13(24)16(17,18)19)12(26-15)22-7-8(3)11(23)21-14(22)25/h6-13,15,20H,4-5H2,1-3H3,(H,30,34)(H,27,28,31,33);7,9-10,12H,5-6H2,1-4H3,(H,20,24)(H,21,23,25)/t13?,15-,20+;9?,10-,12+/m00/s1.
What are the key properties of N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide?
N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 867.85 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 160655095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).