methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate

C14H17N3O6 — CID 164669102

IUPACmethyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate
SMILESCOC(=O)c1cc(C)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N3O6/c1-6-3-7(14(21)22-2)9-12(16-6)17(5-15-9)13-11(20)10(19)8(4-18)23-13/h3,5,8,10-11,13,18-20H,4H2,1-2H3/t8-,10-,11-,13-/m1/s1
InChIKeyJSOXBABMSKNGHG-UORFTKCHSA-N
MW323.31 g/mol
LogP-0.86
Rot. Bonds3

About methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate

methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate (PubChem CID 164669102) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate
PubChem CID164669102
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Namemethyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate
SMILESCOC(=O)c1cc(C)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N3O6/c1-6-3-7(14(21)22-2)9-12(16-6)17(5-15-9)13-11(20)10(19)8(4-18)23-13/h3,5,8,10-11,13,18-20H,4H2,1-2H3/t8-,10-,11-,13-/m1/s1
InChIKeyJSOXBABMSKNGHG-UORFTKCHSA-N
XLogP-0.86
TPSA126.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate
CID 53242829
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate
CID 23253560
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11623772
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 59801633
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
(2R,3R,4S,5R)-2-[2-(dimethylamino)-6-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70539437
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate?
The IUPAC name of methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate (CID 164669102) is methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate is COC(=O)c1cc(C)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate?
The InChIKey is JSOXBABMSKNGHG-UORFTKCHSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-6-3-7(14(21)22-2)9-12(16-6)17(5-15-9)13-11(20)10(19)8(4-18)23-13/h3,5,8,10-11,13,18-20H,4H2,1-2H3/t8-,10-,11-,13-/m1/s1.
What are the key properties of methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate?
methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate has a molecular weight of 323.31 g/mol, XLogP of -0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-b]pyridine-7-carboxylate is sourced from PubChem (CID 164669102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).