N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C15H19F2N5O4 — CID 137132549

IUPACN-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O)C1(F)F
InChIInChI=1S/C15H19F2N5O4/c1-4-7-15(16,17)9(23)13(26-7)22-5-18-8-10(22)19-14(21-12(8)25)20-11(24)6(2)3/h5-7,9,13,23H,4H2,1-3H3,(H2,19,20,21,24,25)/t7-,9+,13-/m1/s1
InChIKeyAZRBHSCUVYAOIV-BZTNIEFMSA-N
MW371.34 g/mol
LogP1.02
Rot. Bonds4

About N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 137132549) has the molecular formula C15H19F2N5O4 and a molecular weight of 371.34 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID137132549
Molecular FormulaC15H19F2N5O4
Molecular Weight371.34 g/mol
Exact Mass371.14
IUPAC NameN-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O)C1(F)F
InChIInChI=1S/C15H19F2N5O4/c1-4-7-15(16,17)9(23)13(26-7)22-5-18-8-10(22)19-14(21-12(8)25)20-11(24)6(2)3/h5-7,9,13,23H,4H2,1-3H3,(H2,19,20,21,24,25)/t7-,9+,13-/m1/s1
InChIKeyAZRBHSCUVYAOIV-BZTNIEFMSA-N
XLogP1.02
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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,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
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-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
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,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-[(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
[(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,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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 137132549) is N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O)C1(F)F.
What is the InChIKey of N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is AZRBHSCUVYAOIV-BZTNIEFMSA-N. The full InChI is InChI=1S/C15H19F2N5O4/c1-4-7-15(16,17)9(23)13(26-7)22-5-18-8-10(22)19-14(21-12(8)25)20-11(24)6(2)3/h5-7,9,13,23H,4H2,1-3H3,(H2,19,20,21,24,25)/t7-,9+,13-/m1/s1.
What are the key properties of N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 371.34 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 137132549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).