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

C14H18FN5O3S — CID 137148887

IUPACN-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@@H](F)[C@@H](CO)S2)c(=O)[nH]1
InChIInChI=1S/C14H18FN5O3S/c1-6(2)12(22)18-14-17-11-10(13(23)19-14)16-5-20(11)9-3-7(15)8(4-21)24-9/h5-9,21H,3-4H2,1-2H3,(H2,17,18,19,22,23)/t7-,8-,9-/m1/s1
InChIKeyRGKDIZUJOIMXNG-IWSPIJDZSA-N
MW355.40 g/mol
LogP1.05
Rot. Bonds4

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

N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 137148887) has the molecular formula C14H18FN5O3S and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID137148887
Molecular FormulaC14H18FN5O3S
Molecular Weight355.40 g/mol
Exact Mass355.11
IUPAC NameN-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@@H](F)[C@@H](CO)S2)c(=O)[nH]1
InChIInChI=1S/C14H18FN5O3S/c1-6(2)12(22)18-14-17-11-10(13(23)19-14)16-5-20(11)9-3-7(15)8(4-21)24-9/h5-9,21H,3-4H2,1-2H3,(H2,17,18,19,22,23)/t7-,8-,9-/m1/s1
InChIKeyRGKDIZUJOIMXNG-IWSPIJDZSA-N
XLogP1.05
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate
CID 159148723
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
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
[(1S,2R,3S,5R)-3-ethyl-2-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclopentyl] hydrogen carbonate
CID 158958371
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
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-[(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,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137315150
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 137148887) is N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@@H](F)[C@@H](CO)S2)c(=O)[nH]1.
What is the InChIKey of N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is RGKDIZUJOIMXNG-IWSPIJDZSA-N. The full InChI is InChI=1S/C14H18FN5O3S/c1-6(2)12(22)18-14-17-11-10(13(23)19-14)16-5-20(11)9-3-7(15)8(4-21)24-9/h5-9,21H,3-4H2,1-2H3,(H2,17,18,19,22,23)/t7-,8-,9-/m1/s1.
What are the key properties of N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 355.40 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 137148887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).