S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate

C18H26ClN4O7PS — CID 58519486

IUPACS-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate
SMILESCC(=O)SCCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)ccnc32)[C@](C)(O)[C@@H]1O)N(C)C
InChIInChI=1S/C18H26ClN4O7PS/c1-11(24)32-8-7-28-31(27,22(3)4)29-9-13-15(25)18(2,26)17(30-13)23-10-21-14-12(19)5-6-20-16(14)23/h5-6,10,13,15,17,25-26H,7-9H2,1-4H3/t13-,15-,17-,18-,31?/m1/s1
InChIKeyRSZWJFKBGXAGOO-ULVRJRNSSA-N
MW508.92 g/mol
LogP2.08
Rot. Bonds9

About S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate

S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate (PubChem CID 58519486) has the molecular formula C18H26ClN4O7PS and a molecular weight of 508.92 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate
PubChem CID58519486
Molecular FormulaC18H26ClN4O7PS
Molecular Weight508.92 g/mol
Exact Mass508.09
IUPAC NameS-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate
SMILESCC(=O)SCCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)ccnc32)[C@](C)(O)[C@@H]1O)N(C)C
InChIInChI=1S/C18H26ClN4O7PS/c1-11(24)32-8-7-28-31(27,22(3)4)29-9-13-15(25)18(2,26)17(30-13)23-10-21-14-12(19)5-6-20-16(14)23/h5-6,10,13,15,17,25-26H,7-9H2,1-4H3/t13-,15-,17-,18-,31?/m1/s1
InChIKeyRSZWJFKBGXAGOO-ULVRJRNSSA-N
XLogP2.08
TPSA136.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate
CID 90397417
S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 16727864
[(2R,4S)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium
CID 173466599
S-[2-[[(2R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 173476378
S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate
CID 58519544
S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate
CID 136628011
S-[2-[[(2R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 173466591
S-[2-[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 143329886
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657046
S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate
CID 88938343
(2-chlorophenyl)methyl 1-[[[(3R,4R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
CID 143327023
(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 S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate?
The IUPAC name of S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate (CID 58519486) is S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate.
What is the SMILES notation for S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate?
The canonical SMILES for S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate is CC(=O)SCCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)ccnc32)[C@](C)(O)[C@@H]1O)N(C)C.
What is the InChIKey of S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate?
The InChIKey is RSZWJFKBGXAGOO-ULVRJRNSSA-N. The full InChI is InChI=1S/C18H26ClN4O7PS/c1-11(24)32-8-7-28-31(27,22(3)4)29-9-13-15(25)18(2,26)17(30-13)23-10-21-14-12(19)5-6-20-16(14)23/h5-6,10,13,15,17,25-26H,7-9H2,1-4H3/t13-,15-,17-,18-,31?/m1/s1.
What are the key properties of S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate?
S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate has a molecular weight of 508.92 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,3R,4R,5R)-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate is sourced from PubChem (CID 58519486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).