(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol

C22H24N6O3S2 — CID 46875609

IUPAC(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2nc3ccccc3s2)OC(n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O
InChIInChI=1S/C22H24N6O3S2/c29-17-14(9-32-22-27-13-7-3-4-8-15(13)33-22)31-21(18(17)30)28-11-25-16-19(23-10-24-20(16)28)26-12-5-1-2-6-12/h3-4,7-8,10-12,14,17-18,21,29-30H,1-2,5-6,9H2,(H,23,24,26)/t14-,17-,18-,21?/m1/s1
InChIKeyLHGKEEYAUGNBDL-ABLYXCJOSA-N
MW484.61 g/mol
LogP3.20
Rot. Bonds6

About (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol

(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 46875609) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID46875609
Molecular FormulaC22H24N6O3S2
Molecular Weight484.61 g/mol
Exact Mass484.14
IUPAC Name(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2nc3ccccc3s2)OC(n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O
InChIInChI=1S/C22H24N6O3S2/c29-17-14(9-32-22-27-13-7-3-4-8-15(13)33-22)31-21(18(17)30)28-11-25-16-19(23-10-24-20(16)28)26-12-5-1-2-6-12/h3-4,7-8,10-12,14,17-18,21,29-30H,1-2,5-6,9H2,(H,23,24,26)/t14-,17-,18-,21?/m1/s1
InChIKeyLHGKEEYAUGNBDL-ABLYXCJOSA-N
XLogP3.20
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

Nnc-21-0136
CID 9936084
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(thiophen-2-ylmethylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol
CID 44451144
N-Cyclopentyl-5'-S-(2-fluorophenyl)-5'-thioadenosine
CID 44582654
N6-Tetrahydrofuranyl-9H-[5-deoxy-5-(2-fluorophenylthio)-beta-D-ribofuranosyl]adenine
CID 44582723
(4S,5S,3R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenylthio)methyl]oxolane-3,4-diol
CID 46875598
(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol
CID 46876087
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70693755
(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
CID 42625766
(3R,4S,5R)-2-[6-(cyclopentylamino)-2-phenylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874116
(2S,3S,4R)-2-[(3-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876084
(2S,3S,4R)-2-[(2-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876085
(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876086

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol (CID 46875609) is (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol is O[C@@H]1[C@@H](CSc2nc3ccccc3s2)OC(n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is LHGKEEYAUGNBDL-ABLYXCJOSA-N. The full InChI is InChI=1S/C22H24N6O3S2/c29-17-14(9-32-22-27-13-7-3-4-8-15(13)33-22)31-21(18(17)30)28-11-25-16-19(23-10-24-20(16)28)26-12-5-1-2-6-12/h3-4,7-8,10-12,14,17-18,21,29-30H,1-2,5-6,9H2,(H,23,24,26)/t14-,17-,18-,21?/m1/s1.
What are the key properties of (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 484.61 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46875609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).