[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate

C17H17Cl2N3O7 — CID 71752665

IUPAC[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)cc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H17Cl2N3O7/c1-7(23)26-5-11-14(27-8(2)24)15(28-9(3)25)17(29-11)22-6-20-13-10(22)4-12(18)21-16(13)19/h4,6,11,14-15,17H,5H2,1-3H3/t11-,14-,15-,17-/m0/s1
InChIKeyQUGRSJQZWTYDHN-SIUGBPQLSA-N
MW446.24 g/mol
LogP2.06
Rot. Bonds5

About [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate

[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 71752665) has the molecular formula C17H17Cl2N3O7 and a molecular weight of 446.24 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID71752665
Molecular FormulaC17H17Cl2N3O7
Molecular Weight446.24 g/mol
Exact Mass445.04
IUPAC Name[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)cc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H17Cl2N3O7/c1-7(23)26-5-11-14(27-8(2)24)15(28-9(3)25)17(29-11)22-6-20-13-10(22)4-12(18)21-16(13)19/h4,6,11,14-15,17H,5H2,1-3H3/t11-,14-,15-,17-/m0/s1
InChIKeyQUGRSJQZWTYDHN-SIUGBPQLSA-N
XLogP2.06
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-bromo-7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 155374716
[(2R,5R)-3,4-diacetyloxy-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 158778735
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 54004809
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate (CID 71752665) is [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)cc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is QUGRSJQZWTYDHN-SIUGBPQLSA-N. The full InChI is InChI=1S/C17H17Cl2N3O7/c1-7(23)26-5-11-14(27-8(2)24)15(28-9(3)25)17(29-11)22-6-20-13-10(22)4-12(18)21-16(13)19/h4,6,11,14-15,17H,5H2,1-3H3/t11-,14-,15-,17-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate?
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 446.24 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 71752665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).