2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide

C18H22N6O5S — CID 147999168

IUPAC2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
SMILESNS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H22N6O5S/c19-30(27,28)7-6-12-14(25)15(26)18(29-12)24-10-23-13-16(21-9-22-17(13)24)20-8-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,25-26H,6-8H2,(H2,19,27,28)(H,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKeyIWPBENOAXZLSIY-SCFUHWHPSA-N
MW434.48 g/mol
LogP-0.26
Rot. Bonds7

About 2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide

2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide (PubChem CID 147999168) has the molecular formula C18H22N6O5S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
PubChem CID147999168
Molecular FormulaC18H22N6O5S
Molecular Weight434.48 g/mol
Exact Mass434.14
IUPAC Name2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
SMILESNS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H22N6O5S/c19-30(27,28)7-6-12-14(25)15(26)18(29-12)24-10-23-13-16(21-9-22-17(13)24)20-8-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,25-26H,6-8H2,(H2,19,27,28)(H,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKeyIWPBENOAXZLSIY-SCFUHWHPSA-N
XLogP-0.26
TPSA165.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide with MolForge

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Related Compounds

2-[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296187
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
[[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid
CID 162470663
2-[(2R,3S,4R,5R)-5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296189
2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 126688089
[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid
CID 172764224
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 170721879
disodium;[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 131648246
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
The IUPAC name of 2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide (CID 147999168) is 2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
The canonical SMILES for 2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide is NS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
The InChIKey is IWPBENOAXZLSIY-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H22N6O5S/c19-30(27,28)7-6-12-14(25)15(26)18(29-12)24-10-23-13-16(21-9-22-17(13)24)20-8-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,25-26H,6-8H2,(H2,19,27,28)(H,20,21,22)/t12-,14-,15-,18-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide has a molecular weight of 434.48 g/mol, XLogP of -0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide is sourced from PubChem (CID 147999168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).