[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate

C18H20N6O5S — CID 158543442

IUPAC[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
SMILESNc1ccccc1C(=O)NS(=O)(=O)OC[C@@H]1CC[C@H](n2cnc3c(N)ccnc32)O1
InChIInChI=1S/C18H20N6O5S/c19-13-4-2-1-3-12(13)18(25)23-30(26,27)28-9-11-5-6-15(29-11)24-10-22-16-14(20)7-8-21-17(16)24/h1-4,7-8,10-11,15H,5-6,9,19H2,(H2,20,21)(H,23,25)/t11-,15+/m0/s1
InChIKeyVUFNPFPQMKAVHA-XHDPSFHLSA-N
MW432.46 g/mol
LogP0.96
Rot. Bonds6

About [(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate

[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate (PubChem CID 158543442) has the molecular formula C18H20N6O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is [(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate.

Molecular Properties

Compound Name[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
PubChem CID158543442
Molecular FormulaC18H20N6O5S
Molecular Weight432.46 g/mol
Exact Mass432.12
IUPAC Name[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
SMILESNc1ccccc1C(=O)NS(=O)(=O)OC[C@@H]1CC[C@H](n2cnc3c(N)ccnc32)O1
InChIInChI=1S/C18H20N6O5S/c19-13-4-2-1-3-12(13)18(25)23-30(26,27)28-9-11-5-6-15(29-11)24-10-22-16-14(20)7-8-21-17(16)24/h1-4,7-8,10-11,15H,5-6,9,19H2,(H2,20,21)(H,23,25)/t11-,15+/m0/s1
InChIKeyVUFNPFPQMKAVHA-XHDPSFHLSA-N
XLogP0.96
TPSA164.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 137470714
benzyl N-[2-[[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylcarbamoyl]phenyl]carbamate
CID 158763970
[(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine
CID 87366979
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 91095094
2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid
CID 145288504
2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate
CID 59848401
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 173050454
[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(3-oxo-1H-2-benzofuran-1-yl)propanoyl]sulfamate
CID 161047872
[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 145288547
[2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid
CID 145288525

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
The IUPAC name of [(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate (CID 158543442) is [(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate.
What is the SMILES notation for [(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
The canonical SMILES for [(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate is Nc1ccccc1C(=O)NS(=O)(=O)OC[C@@H]1CC[C@H](n2cnc3c(N)ccnc32)O1.
What is the InChIKey of [(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
The InChIKey is VUFNPFPQMKAVHA-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H20N6O5S/c19-13-4-2-1-3-12(13)18(25)23-30(26,27)28-9-11-5-6-15(29-11)24-10-22-16-14(20)7-8-21-17(16)24/h1-4,7-8,10-11,15H,5-6,9,19H2,(H2,20,21)(H,23,25)/t11-,15+/m0/s1.
What are the key properties of [(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?
[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate has a molecular weight of 432.46 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate is sourced from PubChem (CID 158543442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).