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

C14H19FN6O3S — CID 157340323

IUPACN-[3-[(2R,3S,5R)-5-ethyl-4-fluoro-3-hydroxythiolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
SMILESCC[C@H]1S[C@@H](n2nnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)C1F
InChIInChI=1S/C14H19FN6O3S/c1-4-6-7(15)9(22)13(25-6)21-10-8(19-20-21)12(24)18-14(16-10)17-11(23)5(2)3/h5-7,9,13,22H,4H2,1-3H3,(H2,16,17,18,23,24)/t6-,7?,9+,13-/m1/s1
InChIKeyBGHYGOVJYAEZAJ-LVSOZYNNSA-N
MW370.41 g/mol
LogP0.83
Rot. Bonds4

About 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

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 (PubChem CID 157340323) has the molecular formula C14H19FN6O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[(2R,3S,5R)-5-ethyl-4-fluoro-3-hydroxythiolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
PubChem CID157340323
Molecular FormulaC14H19FN6O3S
Molecular Weight370.41 g/mol
Exact Mass370.12
IUPAC NameN-[3-[(2R,3S,5R)-5-ethyl-4-fluoro-3-hydroxythiolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
SMILESCC[C@H]1S[C@@H](n2nnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)C1F
InChIInChI=1S/C14H19FN6O3S/c1-4-6-7(15)9(22)13(25-6)21-10-8(19-20-21)12(24)18-14(16-10)17-11(23)5(2)3/h5-7,9,13,22H,4H2,1-3H3,(H2,16,17,18,23,24)/t6-,7?,9+,13-/m1/s1
InChIKeyBGHYGOVJYAEZAJ-LVSOZYNNSA-N
XLogP0.83
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
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)-5-ethyl-4-methyl-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl] acetate
CID 159155014
[(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-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137132549
N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137148887
[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate
CID 158154228
N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride
CID 170587112
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 166559481
[(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate
CID 158958371
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1S[C@@H](n2nnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O)C1F.
What is the InChIKey of 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?
The InChIKey is BGHYGOVJYAEZAJ-LVSOZYNNSA-N. The full InChI is InChI=1S/C14H19FN6O3S/c1-4-6-7(15)9(22)13(25-6)21-10-8(19-20-21)12(24)18-14(16-10)17-11(23)5(2)3/h5-7,9,13,22H,4H2,1-3H3,(H2,16,17,18,23,24)/t6-,7?,9+,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 370.41 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157340323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).