[(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate

C17H22FN5O5 — CID 158958371

IUPAC[(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate
SMILESCC[C@H]1C[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(=O)O)[C@@H]1F
InChIInChI=1S/C17H22FN5O5/c1-4-8-5-9(12(10(8)18)28-17(26)27)23-6-19-11-13(23)20-16(22-15(11)25)21-14(24)7(2)3/h6-10,12H,4-5H2,1-3H3,(H,26,27)(H2,20,21,22,24,25)/t8-,9+,10+,12-/m0/s1
InChIKeyAKJPMZVFAOBRMM-XNDJQWLSSA-N
MW395.39 g/mol
LogP2.09
Rot. Bonds5

About [(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate

[(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate (PubChem CID 158958371) has the molecular formula C17H22FN5O5 and a molecular weight of 395.39 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate
PubChem CID158958371
Molecular FormulaC17H22FN5O5
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name[(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate
SMILESCC[C@H]1C[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(=O)O)[C@@H]1F
InChIInChI=1S/C17H22FN5O5/c1-4-8-5-9(12(10(8)18)28-17(26)27)23-6-19-11-13(23)20-16(22-15(11)25)21-14(24)7(2)3/h6-10,12H,4-5H2,1-3H3,(H,26,27)(H2,20,21,22,24,25)/t8-,9+,10+,12-/m0/s1
InChIKeyAKJPMZVFAOBRMM-XNDJQWLSSA-N
XLogP2.09
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
CID 136884017
[(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
[(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid
CID 161393454
N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137148887
N-[9-[(3R,4R,5S)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508867
N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137132549
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155643406
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137133626
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate?
The IUPAC name of [(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate (CID 158958371) is [(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate.
What is the SMILES notation for [(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate?
The canonical SMILES for [(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate is CC[C@H]1C[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(=O)O)[C@@H]1F.
What is the InChIKey of [(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate?
The InChIKey is AKJPMZVFAOBRMM-XNDJQWLSSA-N. The full InChI is InChI=1S/C17H22FN5O5/c1-4-8-5-9(12(10(8)18)28-17(26)27)23-6-19-11-13(23)20-16(22-15(11)25)21-14(24)7(2)3/h6-10,12H,4-5H2,1-3H3,(H,26,27)(H2,20,21,22,24,25)/t8-,9+,10+,12-/m0/s1.
What are the key properties of [(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate?
[(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate has a molecular weight of 395.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate is sourced from PubChem (CID 158958371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).