[(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

C22H23N5O9S — CID 161047872

IUPAC[(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
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC2OC(=O)c3ccccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23N5O9S/c23-13-7-8-24-20-17(13)25-10-27(20)21-19(30)18(29)15(35-21)9-34-37(32,33)26-16(28)6-5-14-11-3-1-2-4-12(11)22(31)36-14/h1-4,7-8,10,14-15,18-19,21,29-30H,5-6,9H2,(H2,23,24)(H,26,28)/t14?,15-,18-,19-,21-/m1/s1
InChIKeyIPJOPXQDAYKMCR-FKLSPNDYSA-N
MW533.52 g/mol
LogP-0.30
Rot. Bonds8

About [(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

[(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 (PubChem CID 161047872) has the molecular formula C22H23N5O9S and a molecular weight of 533.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID161047872
Molecular FormulaC22H23N5O9S
Molecular Weight533.52 g/mol
Exact Mass533.12
IUPAC Name[(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
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC2OC(=O)c3ccccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23N5O9S/c23-13-7-8-24-20-17(13)25-10-27(20)21-19(30)18(29)15(35-21)9-34-37(32,33)26-16(28)6-5-14-11-3-1-2-4-12(11)22(31)36-14/h1-4,7-8,10,14-15,18-19,21,29-30H,5-6,9H2,(H2,23,24)(H,26,28)/t14?,15-,18-,19-,21-/m1/s1
InChIKeyIPJOPXQDAYKMCR-FKLSPNDYSA-N
XLogP-0.30
TPSA205.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(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 with MolForge

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Related Compounds

(E)-N-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(3-oxo-1H-2-benzofuran-1-yl)but-1-ene-1-sulfonamide
CID 161047873
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate
CID 130383145
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate
CID 25113194
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate
CID 140848353
methyl 10-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-10-oxodecanoate
CID 162674110
3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid
CID 119081235
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(3S)-3-amino-3-(2-bromophenyl)propanoyl]sulfamate
CID 171393607
[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 137470714
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate
CID 162644002

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Nc1ccnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC2OC(=O)c3ccccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is IPJOPXQDAYKMCR-FKLSPNDYSA-N. The full InChI is InChI=1S/C22H23N5O9S/c23-13-7-8-24-20-17(13)25-10-27(20)21-19(30)18(29)15(35-21)9-34-37(32,33)26-16(28)6-5-14-11-3-1-2-4-12(11)22(31)36-14/h1-4,7-8,10,14-15,18-19,21,29-30H,5-6,9H2,(H2,23,24)(H,26,28)/t14?,15-,18-,19-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 533.52 g/mol, XLogP of -0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 161047872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).