N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide

C13H15ClFN5O4 — CID 166015986

IUPACN-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide
SMILES[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(NC(C)=O)nc21
InChIInChI=1S/C13H15ClFN5O4/c1-5(22)17-12-18-9(14)7-10(19-12)20(4-16-7)11-13(2,15)8(23)6(3-21)24-11/h4,6,8,11,21,23H,3H2,1-2H3,(H,17,18,19,22)/t6-,8-,11-,13-/m1/s1/i2D3
InChIKeyNGDZBKVFAXARCU-CBLHGDPASA-N
MW362.76 g/mol
LogP0.42
Rot. Bonds4

About N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide

N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide (PubChem CID 166015986) has the molecular formula C13H15ClFN5O4 and a molecular weight of 362.76 g/mol. Its IUPAC name is N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide
PubChem CID166015986
Molecular FormulaC13H15ClFN5O4
Molecular Weight362.76 g/mol
Exact Mass362.10
IUPAC NameN-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide
SMILES[2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(NC(C)=O)nc21
InChIInChI=1S/C13H15ClFN5O4/c1-5(22)17-12-18-9(14)7-10(19-12)20(4-16-7)11-13(2,15)8(23)6(3-21)24-11/h4,6,8,11,21,23H,3H2,1-2H3,(H,17,18,19,22)/t6-,8-,11-,13-/m1/s1/i2D3
InChIKeyNGDZBKVFAXARCU-CBLHGDPASA-N
XLogP0.42
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.76
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide 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-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide
CID 59563108
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-3-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 87735053
5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 172874081
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
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
9-[(4aR,6R,7R,7aR)-7-fluoro-2-methyl-2-oxo-7-(trideuteriomethyl)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine;(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-(trideuteriomethyl)oxolan-3-ol;ethanol
CID 161154166
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
CID 169299220
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide?
The IUPAC name of N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide (CID 166015986) is N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide.
What is the SMILES notation for N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide?
The canonical SMILES for N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide is [2H]C([2H])([2H])[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(NC(C)=O)nc21.
What is the InChIKey of N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide?
The InChIKey is NGDZBKVFAXARCU-CBLHGDPASA-N. The full InChI is InChI=1S/C13H15ClFN5O4/c1-5(22)17-12-18-9(14)7-10(19-12)20(4-16-7)11-13(2,15)8(23)6(3-21)24-11/h4,6,8,11,21,23H,3H2,1-2H3,(H,17,18,19,22)/t6-,8-,11-,13-/m1/s1/i2D3.
What are the key properties of N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide?
N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide has a molecular weight of 362.76 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide is sourced from PubChem (CID 166015986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).