[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate

C17H19N3O8 — CID 54004809

IUPAC[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H19N3O8/c1-8(21)25-6-12-14(26-9(2)22)15(27-10(3)23)17(28-12)20-7-19-13-11(20)4-5-18-16(13)24/h4-5,7,12,14-15,17H,6H2,1-3H3,(H,18,24)/t12-,14-,15+,17-/m1/s1
InChIKeyKOCMWVXJLORTTC-JJAZEVLHSA-N
MW393.35 g/mol
LogP0.05
Rot. Bonds5

About [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 54004809) has the molecular formula C17H19N3O8 and a molecular weight of 393.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID54004809
Molecular FormulaC17H19N3O8
Molecular Weight393.35 g/mol
Exact Mass393.12
IUPAC Name[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H19N3O8/c1-8(21)25-6-12-14(26-9(2)22)15(27-10(3)23)17(28-12)20-7-19-13-11(20)4-5-18-16(13)24/h4-5,7,12,14-15,17H,6H2,1-3H3,(H,18,24)/t12-,14-,15+,17-/m1/s1
InChIKeyKOCMWVXJLORTTC-JJAZEVLHSA-N
XLogP0.05
TPSA138.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,5R)-3,4-diacetyloxy-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 158778735
[(2R,3S,4S)-4-acetyloxy-3-fluoro-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl benzoate
CID 126567592
[(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate
CID 136683516
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 71752665
[(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-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is KOCMWVXJLORTTC-JJAZEVLHSA-N. The full InChI is InChI=1S/C17H19N3O8/c1-8(21)25-6-12-14(26-9(2)22)15(27-10(3)23)17(28-12)20-7-19-13-11(20)4-5-18-16(13)24/h4-5,7,12,14-15,17H,6H2,1-3H3,(H,18,24)/t12-,14-,15+,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 393.35 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 54004809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).