(2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol

C19H19ClN2O6 — CID 163905552

IUPAC(2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol
SMILESO=Nc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](N=O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C19H19ClN2O6/c20-14-6-3-11(8-12(14)7-10-1-4-13(21-26)5-2-10)19-18(25)17(24)16(22-27)15(9-23)28-19/h1-6,8,15-19,23-25H,7,9H2/t15?,16-,17+,18-,19+/m1/s1
InChIKeyQNOSSRNNLPEHCG-TZOQOTQKSA-N
MW406.82 g/mol
LogP2.62
Rot. Bonds6

About (2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol

(2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol (PubChem CID 163905552) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol
PubChem CID163905552
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name(2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol
SMILESO=Nc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](N=O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C19H19ClN2O6/c20-14-6-3-11(8-12(14)7-10-1-4-13(21-26)5-2-10)19-18(25)17(24)16(22-27)15(9-23)28-19/h1-6,8,15-19,23-25H,7,9H2/t15?,16-,17+,18-,19+/m1/s1
InChIKeyQNOSSRNNLPEHCG-TZOQOTQKSA-N
XLogP2.62
TPSA128.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol 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

(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178469
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089441
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-nitroso-6-(nitrosomethyl)oxane-3,5-diol
CID 137412828
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089417
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-dioxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86566414
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol?
The IUPAC name of (2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol (CID 163905552) is (2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol is O=Nc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](N=O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol?
The InChIKey is QNOSSRNNLPEHCG-TZOQOTQKSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c20-14-6-3-11(8-12(14)7-10-1-4-13(21-26)5-2-10)19-18(25)17(24)16(22-27)15(9-23)28-19/h1-6,8,15-19,23-25H,7,9H2/t15?,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol?
(2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol has a molecular weight of 406.82 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[4-chloro-3-[(4-nitrosophenyl)methyl]phenyl]-6-(hydroxymethyl)-5-nitrosooxane-3,4-diol is sourced from PubChem (CID 163905552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).