N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C14H18FN5O6 — CID 137315150

IUPACN-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@](O)(F)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H18FN5O6/c1-5(2)10(23)18-13-17-9-7(11(24)19-13)16-4-20(9)12-8(22)14(15,25)6(3-21)26-12/h4-6,8,12,21-22,25H,3H2,1-2H3,(H2,17,18,19,23,24)/t6-,8+,12-,14-/m1/s1
InChIKeyYWGLWSFMOMYICT-KWFHQRNZSA-N
MW371.33 g/mol
LogP-1.38
Rot. Bonds4

About N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 137315150) has the molecular formula C14H18FN5O6 and a molecular weight of 371.33 g/mol. Its IUPAC name is N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID137315150
Molecular FormulaC14H18FN5O6
Molecular Weight371.33 g/mol
Exact Mass371.12
IUPAC NameN-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@](O)(F)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H18FN5O6/c1-5(2)10(23)18-13-17-9-7(11(24)19-13)16-4-20(9)12-8(22)14(15,25)6(3-21)26-12/h4-6,8,12,21-22,25H,3H2,1-2H3,(H2,17,18,19,23,24)/t6-,8+,12-,14-/m1/s1
InChIKeyYWGLWSFMOMYICT-KWFHQRNZSA-N
XLogP-1.38
TPSA162.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137132549
[(2R,3S,5R)-4,4-difluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146503130
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 166559434
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
N-[9-[(2R,3R,4Z,5S)-3-fluoro-4-hydroxyimino-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 168819400
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
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
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
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,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137102569

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 137315150) is N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@](O)(F)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is YWGLWSFMOMYICT-KWFHQRNZSA-N. The full InChI is InChI=1S/C14H18FN5O6/c1-5(2)10(23)18-13-17-9-7(11(24)19-13)16-4-20(9)12-8(22)14(15,25)6(3-21)26-12/h4-6,8,12,21-22,25H,3H2,1-2H3,(H2,17,18,19,23,24)/t6-,8+,12-,14-/m1/s1.
What are the key properties of N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 371.33 g/mol, XLogP of -1.38, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 137315150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).