[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate

C17H24N6O5 — CID 159155014

IUPAC[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2nnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C17H24N6O5/c1-6-10-8(4)12(27-9(5)24)16(28-10)23-13-11(21-22-23)15(26)20-17(18-13)19-14(25)7(2)3/h7-8,10,12,16H,6H2,1-5H3,(H2,18,19,20,25,26)/t8-,10-,12-,16-/m1/s1
InChIKeyJTCOWVKCDDOBNR-ISTPORRPSA-N
MW392.42 g/mol
LogP0.98
Rot. Bonds5

About [(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate

[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate (PubChem CID 159155014) has the molecular formula C17H24N6O5 and a molecular weight of 392.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate
PubChem CID159155014
Molecular FormulaC17H24N6O5
Molecular Weight392.42 g/mol
Exact Mass392.18
IUPAC Name[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2nnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C17H24N6O5/c1-6-10-8(4)12(27-9(5)24)16(28-10)23-13-11(21-22-23)15(26)20-17(18-13)19-14(25)7(2)3/h7-8,10,12,16H,6H2,1-5H3,(H2,18,19,20,25,26)/t8-,10-,12-,16-/m1/s1
InChIKeyJTCOWVKCDDOBNR-ISTPORRPSA-N
XLogP0.98
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-3-methoxy-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate
CID 158926342
N-[3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
CID 137149314
[(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate
CID 137102684
N-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
CID 163646314
[(2R,3R,4R,5R)-4-acetyloxy-2-[2-(methylamino)-2-oxoethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 172715785
N-[3-[(2R,3S,5R)-5-ethyl-4-fluoro-3-hydroxythiolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
CID 157340323
N-[9-[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 157285423
2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid
CID 174218658
hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine
CID 172777476
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146629155
[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 136987342
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate (CID 159155014) is [(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2nnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate?
The InChIKey is JTCOWVKCDDOBNR-ISTPORRPSA-N. The full InChI is InChI=1S/C17H24N6O5/c1-6-10-8(4)12(27-9(5)24)16(28-10)23-13-11(21-22-23)15(26)20-17(18-13)19-14(25)7(2)3/h7-8,10,12,16H,6H2,1-5H3,(H2,18,19,20,25,26)/t8-,10-,12-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate has a molecular weight of 392.42 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 159155014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).