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

C23H26N6O4S2 — CID 46876100

IUPAC(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol
SMILESCOc1ccc2nc(SC[C@H]3OC(n4cnc5c(NC6CCCC6)ncnc54)[C@H](O)[C@@H]3O)sc2c1
InChIInChI=1S/C23H26N6O4S2/c1-32-13-6-7-14-16(8-13)35-23(28-14)34-9-15-18(30)19(31)22(33-15)29-11-26-17-20(24-10-25-21(17)29)27-12-4-2-3-5-12/h6-8,10-12,15,18-19,22,30-31H,2-5,9H2,1H3,(H,24,25,27)/t15-,18-,19-,22?/m1/s1
InChIKeyMELCKADWXXEMCY-CRWZYULMSA-N
MW514.63 g/mol
LogP3.21
Rot. Bonds7

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

(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol (PubChem CID 46876100) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol
PubChem CID46876100
Molecular FormulaC23H26N6O4S2
Molecular Weight514.63 g/mol
Exact Mass514.15
IUPAC Name(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol
SMILESCOc1ccc2nc(SC[C@H]3OC(n4cnc5c(NC6CCCC6)ncnc54)[C@H](O)[C@@H]3O)sc2c1
InChIInChI=1S/C23H26N6O4S2/c1-32-13-6-7-14-16(8-13)35-23(28-14)34-9-15-18(30)19(31)22(33-15)29-11-26-17-20(24-10-25-21(17)29)27-12-4-2-3-5-12/h6-8,10-12,15,18-19,22,30-31H,2-5,9H2,1H3,(H,24,25,27)/t15-,18-,19-,22?/m1/s1
InChIKeyMELCKADWXXEMCY-CRWZYULMSA-N
XLogP3.21
TPSA127.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5'-O-[N-(Dehydroluciferyl)-sulfamoyl] adenosine
CID 135403658
Nnc-21-0136
CID 9936084
(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876086
(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol
CID 46876093
[(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 127044795
9-cyclopentyl-2-morpholin-4-yl-N-[4-(1,3-thiazol-2-yloxy)phenyl]purin-6-amine
CID 155512420
4-[[9-Cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol
CID 155521618
2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine
CID 155529814
3-[[9-Cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol
CID 155541726
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methyl-2-imidazo[4,5-b]pyridinyl)thio]acetamide
CID 652434
(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol
CID 46875609
5'-S-2-benzothiazolyl-5'-thio-Adenosine
CID 60074397

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol (CID 46876100) is (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol is COc1ccc2nc(SC[C@H]3OC(n4cnc5c(NC6CCCC6)ncnc54)[C@H](O)[C@@H]3O)sc2c1.
What is the InChIKey of (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol?
The InChIKey is MELCKADWXXEMCY-CRWZYULMSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c1-32-13-6-7-14-16(8-13)35-23(28-14)34-9-15-18(30)19(31)22(33-15)29-11-26-17-20(24-10-25-21(17)29)27-12-4-2-3-5-12/h6-8,10-12,15,18-19,22,30-31H,2-5,9H2,1H3,(H,24,25,27)/t15-,18-,19-,22?/m1/s1.
What are the key properties of (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol?
(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol has a molecular weight of 514.63 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 46876100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).