N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride

C14H20ClFN6O4 — CID 170587112

IUPACN-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2F)c(=O)[nH]1.Cl
InChIInChI=1S/C14H19FN6O4.ClH/c1-5(2)11(23)19-14-18-10-8(12(24)20-14)17-4-21(10)13-7(15)9(22)6(3-16)25-13;/h4-7,9,13,22H,3,16H2,1-2H3,(H2,18,19,20,23,24);1H/t6-,7-,9-,13-;/m1./s1
InChIKeyQGZXHMZMMCJRTH-CJSFZWDJSA-N
MW390.80 g/mol
LogP-0.31
Rot. Bonds4

About N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride

N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride (PubChem CID 170587112) has the molecular formula C14H20ClFN6O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride
PubChem CID170587112
Molecular FormulaC14H20ClFN6O4
Molecular Weight390.80 g/mol
Exact Mass390.12
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2F)c(=O)[nH]1.Cl
InChIInChI=1S/C14H19FN6O4.ClH/c1-5(2)11(23)19-14-18-10-8(12(24)20-14)17-4-21(10)13-7(15)9(22)6(3-16)25-13;/h4-7,9,13,22H,3,16H2,1-2H3,(H2,18,19,20,23,24);1H/t6-,7-,9-,13-;/m1./s1
InChIKeyQGZXHMZMMCJRTH-CJSFZWDJSA-N
XLogP-0.31
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
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-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
[(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-[(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)-3-(6-aminohexoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060408
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170333968
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)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137315150
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
[(2R,3R,4R,5R)-4-acetyloxy-2-[2-(methylamino)-2-oxoethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 172715785
N-[9-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174045120

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride?
The IUPAC name of 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) is N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2F)c(=O)[nH]1.Cl.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride?
The InChIKey is QGZXHMZMMCJRTH-CJSFZWDJSA-N. The full InChI is InChI=1S/C14H19FN6O4.ClH/c1-5(2)11(23)19-14-18-10-8(12(24)20-14)17-4-21(10)13-7(15)9(22)6(3-16)25-13;/h4-7,9,13,22H,3,16H2,1-2H3,(H2,18,19,20,23,24);1H/t6-,7-,9-,13-;/m1./s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride?
N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride has a molecular weight of 390.80 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,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 170587112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).