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

C15H17F3N6O6 — CID 168819388

IUPACN-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)/C(=N/O)[C@H]2OC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C15H17F3N6O6/c1-5(2)11(26)21-14-20-10-8(12(27)22-14)19-4-24(10)13-9(30-15(16,17)18)7(23-28)6(3-25)29-13/h4-6,9,13,25,28H,3H2,1-2H3,(H2,20,21,22,26,27)/b23-7-/t6-,9-,13-/m1/s1
InChIKeyTYOXQLOOBLDJDP-DCCCETJASA-N
MW434.33 g/mol
LogP0.34
Rot. Bonds5

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

N-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 168819388) has the molecular formula C15H17F3N6O6 and a molecular weight of 434.33 g/mol. Its IUPAC name is N-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID168819388
Molecular FormulaC15H17F3N6O6
Molecular Weight434.33 g/mol
Exact Mass434.12
IUPAC NameN-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)/C(=N/O)[C@H]2OC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C15H17F3N6O6/c1-5(2)11(26)21-14-20-10-8(12(27)22-14)19-4-24(10)13-9(30-15(16,17)18)7(23-28)6(3-25)29-13/h4-6,9,13,25,28H,3H2,1-2H3,(H2,20,21,22,26,27)/b23-7-/t6-,9-,13-/m1/s1
InChIKeyTYOXQLOOBLDJDP-DCCCETJASA-N
XLogP0.34
TPSA163.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(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
[(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-[(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
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
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,4R,5R)-4-amino-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146945686
N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174012162
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,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 166559434

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 168819388) is N-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)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(=N/O)[C@H]2OC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of N-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is TYOXQLOOBLDJDP-DCCCETJASA-N. The full InChI is InChI=1S/C15H17F3N6O6/c1-5(2)11(26)21-14-20-10-8(12(27)22-14)19-4-24(10)13-9(30-15(16,17)18)7(23-28)6(3-25)29-13/h4-6,9,13,25,28H,3H2,1-2H3,(H2,20,21,22,26,27)/b23-7-/t6-,9-,13-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 434.33 g/mol, XLogP of 0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4Z,5S)-4-hydroxyimino-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 168819388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).