3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid

C21H22N6O10S — CID 119081235

IUPAC3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22N6O10S/c22-18-15-19(24-8-23-18)27(9-25-15)20-17(31)16(30)13(37-20)7-36-38(34,35)26-14(29)5-4-12(28)10-2-1-3-11(6-10)21(32)33/h1-3,6,8-9,13,16-17,20,30-31H,4-5,7H2,(H,26,29)(H,32,33)(H2,22,23,24)/t13-,16-,17-,20-/m1/s1
InChIKeyPDIONKWATCXVCX-AEVYOOLXSA-N
MW550.51 g/mol
LogP-1.23
Rot. Bonds10

About 3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid

3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid (PubChem CID 119081235) has the molecular formula C21H22N6O10S and a molecular weight of 550.51 g/mol. Its IUPAC name is 3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid
PubChem CID119081235
Molecular FormulaC21H22N6O10S
Molecular Weight550.51 g/mol
Exact Mass550.11
IUPAC Name3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22N6O10S/c22-18-15-19(24-8-23-18)27(9-25-15)20-17(31)16(30)13(37-20)7-36-38(34,35)26-14(29)5-4-12(28)10-2-1-3-11(6-10)21(32)33/h1-3,6,8-9,13,16-17,20,30-31H,4-5,7H2,(H,26,29)(H,32,33)(H2,22,23,24)/t13-,16-,17-,20-/m1/s1
InChIKeyPDIONKWATCXVCX-AEVYOOLXSA-N
XLogP-1.23
TPSA246.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid with MolForge

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Related Compounds

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[11-(3-chlorophenoxy)undecanoyl]sulfamate
CID 162644002
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate
CID 25113194
[(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
methyl 10-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-10-oxodecanoate
CID 162674110
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[(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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate
CID 166606598
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 25047725
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate
CID 145288636
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate
CID 162672877

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid?
The IUPAC name of 3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid (CID 119081235) is 3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid.
What is the SMILES notation for 3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid?
The canonical SMILES for 3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid?
The InChIKey is PDIONKWATCXVCX-AEVYOOLXSA-N. The full InChI is InChI=1S/C21H22N6O10S/c22-18-15-19(24-8-23-18)27(9-25-15)20-17(31)16(30)13(37-20)7-36-38(34,35)26-14(29)5-4-12(28)10-2-1-3-11(6-10)21(32)33/h1-3,6,8-9,13,16-17,20,30-31H,4-5,7H2,(H,26,29)(H,32,33)(H2,22,23,24)/t13-,16-,17-,20-/m1/s1.
What are the key properties of 3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid?
3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid has a molecular weight of 550.51 g/mol, XLogP of -1.23, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid is sourced from PubChem (CID 119081235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).