2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide

C22H28N6O5S — CID 126688089

IUPAC2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
SMILESCC1(C)CC(Nc2ncnc3c2ncn3[C@@H]2OC(CCS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C22H28N6O5S/c1-22(2)9-14(12-5-3-4-6-13(12)22)27-19-16-20(25-10-24-19)28(11-26-16)21-18(30)17(29)15(33-21)7-8-34(23,31)32/h3-6,10-11,14-15,17-18,21,29-30H,7-9H2,1-2H3,(H2,23,31,32)(H,24,25,27)/t14?,15?,17-,18-,21-/m1/s1
InChIKeyKVQOPECWSBESGS-OWORFONUSA-N
MW488.57 g/mol
LogP0.96
Rot. Bonds6

About 2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide

2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide (PubChem CID 126688089) has the molecular formula C22H28N6O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
PubChem CID126688089
Molecular FormulaC22H28N6O5S
Molecular Weight488.57 g/mol
Exact Mass488.18
IUPAC Name2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
SMILESCC1(C)CC(Nc2ncnc3c2ncn3[C@@H]2OC(CCS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C22H28N6O5S/c1-22(2)9-14(12-5-3-4-6-13(12)22)27-19-16-20(25-10-24-19)28(11-26-16)21-18(30)17(29)15(33-21)7-8-34(23,31)32/h3-6,10-11,14-15,17-18,21,29-30H,7-9H2,1-2H3,(H2,23,31,32)(H,24,25,27)/t14?,15?,17-,18-,21-/m1/s1
InChIKeyKVQOPECWSBESGS-OWORFONUSA-N
XLogP0.96
TPSA165.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide with MolForge

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Related Compounds

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-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 147999168
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-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473097
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
(2R,3S,4S,5R)-2-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123314267
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 70461194
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70689548
6-(2,3-dihydro-1H-inden-1-ylamino)-9-[(2R,3R,4R)-3,4-dihydroxy-3-methyl-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 126688086
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
The IUPAC name of 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) is 2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide.
What is the SMILES notation for 2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
The canonical SMILES for 2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide is CC1(C)CC(Nc2ncnc3c2ncn3[C@@H]2OC(CCS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ccccc21.
What is the InChIKey of 2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
The InChIKey is KVQOPECWSBESGS-OWORFONUSA-N. The full InChI is InChI=1S/C22H28N6O5S/c1-22(2)9-14(12-5-3-4-6-13(12)22)27-19-16-20(25-10-24-19)28(11-26-16)21-18(30)17(29)15(33-21)7-8-34(23,31)32/h3-6,10-11,14-15,17-18,21,29-30H,7-9H2,1-2H3,(H2,23,31,32)(H,24,25,27)/t14?,15?,17-,18-,21-/m1/s1.
What are the key properties of 2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide?
2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide has a molecular weight of 488.57 g/mol, XLogP of 0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,5R)-5-[6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide is sourced from PubChem (CID 126688089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).