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

C15H20FN5O5 — CID 166559434

IUPACN-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@]2(C)F)c(=O)[nH]1
InChIInChI=1S/C15H20FN5O5/c1-6(2)11(24)19-14-18-10-8(12(25)20-14)17-5-21(10)13-15(3,16)9(23)7(4-22)26-13/h5-7,9,13,22-23H,4H2,1-3H3,(H2,18,19,20,24,25)/t7-,9-,13-,15+/m1/s1
InChIKeyBRMFUVLRROPIPI-WJCJCNKKSA-N
MW369.35 g/mol
LogP-0.31
Rot. Bonds4

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

N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 166559434) has the molecular formula C15H20FN5O5 and a molecular weight of 369.35 g/mol. Its IUPAC name is N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID166559434
Molecular FormulaC15H20FN5O5
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC NameN-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@]2(C)F)c(=O)[nH]1
InChIInChI=1S/C15H20FN5O5/c1-6(2)11(24)19-14-18-10-8(12(25)20-14)17-5-21(10)13-15(3,16)9(23)7(4-22)26-13/h5-7,9,13,22-23H,4H2,1-3H3,(H2,18,19,20,24,25)/t7-,9-,13-,15+/m1/s1
InChIKeyBRMFUVLRROPIPI-WJCJCNKKSA-N
XLogP-0.31
TPSA142.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137315150
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
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-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
[(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
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702
[(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-[(2R,3R,4S,5S)-4-(2-azidoethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155766261
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of 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) is N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@]2(C)F)c(=O)[nH]1.
What is the InChIKey of N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is BRMFUVLRROPIPI-WJCJCNKKSA-N. The full InChI is InChI=1S/C15H20FN5O5/c1-6(2)11(24)19-14-18-10-8(12(25)20-14)17-5-21(10)13-15(3,16)9(23)7(4-22)26-13/h5-7,9,13,22-23H,4H2,1-3H3,(H2,18,19,20,24,25)/t7-,9-,13-,15+/m1/s1.
What are the key properties of N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 369.35 g/mol, XLogP of -0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 166559434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).