N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide

C19H18N6O7S — CID 59848446

IUPACN-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2coc3ccccc3c2=O)[C@H](O)C1O
InChIInChI=1S/C19H18N6O7S/c20-17-13-18(22-7-21-17)25(8-23-13)19-16(28)15(27)11(32-19)5-24-33(29,30)12-6-31-10-4-2-1-3-9(10)14(12)26/h1-4,6-8,11,15-16,19,24,27-28H,5H2,(H2,20,21,22)/t11-,15+,16?,19-/m1/s1
InChIKeyKEZDWDHGGWNBGK-JBQFIWDSSA-N
MW474.46 g/mol
LogP-0.89
Rot. Bonds5

About N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide

N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide (PubChem CID 59848446) has the molecular formula C19H18N6O7S and a molecular weight of 474.46 g/mol. Its IUPAC name is N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide
PubChem CID59848446
Molecular FormulaC19H18N6O7S
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC NameN-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2coc3ccccc3c2=O)[C@H](O)C1O
InChIInChI=1S/C19H18N6O7S/c20-17-13-18(22-7-21-17)25(8-23-13)19-16(28)15(27)11(32-19)5-24-33(29,30)12-6-31-10-4-2-1-3-9(10)14(12)26/h1-4,6-8,11,15-16,19,24,27-28H,5H2,(H2,20,21,22)/t11-,15+,16?,19-/m1/s1
InChIKeyKEZDWDHGGWNBGK-JBQFIWDSSA-N
XLogP-0.89
TPSA195.69 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
CID 90832988
N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide
CID 71191231
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide
CID 59848425
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide
CID 137470702
(2S)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(methylamino)propanamide
CID 44601611
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide?
The IUPAC name of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide (CID 59848446) is N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide.
What is the SMILES notation for N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide?
The canonical SMILES for N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2coc3ccccc3c2=O)[C@H](O)C1O.
What is the InChIKey of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide?
The InChIKey is KEZDWDHGGWNBGK-JBQFIWDSSA-N. The full InChI is InChI=1S/C19H18N6O7S/c20-17-13-18(22-7-21-17)25(8-23-13)19-16(28)15(27)11(32-19)5-24-33(29,30)12-6-31-10-4-2-1-3-9(10)14(12)26/h1-4,6-8,11,15-16,19,24,27-28H,5H2,(H2,20,21,22)/t11-,15+,16?,19-/m1/s1.
What are the key properties of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide?
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide has a molecular weight of 474.46 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide is sourced from PubChem (CID 59848446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).