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

C23H26N6O4S2 — CID 46876093

IUPAC(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol
SMILESCOc1ccc2sc(SC[C@H]3OC(n4cnc5c(NC6CCCC6)ncnc54)[C@H](O)[C@@H]3O)nc2c1
InChIInChI=1S/C23H26N6O4S2/c1-32-13-6-7-16-14(8-13)28-23(35-16)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
InChIKeyUOFDOFHVLICLSM-CRWZYULMSA-N
MW514.63 g/mol
LogP3.21
Rot. Bonds7

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

(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol (PubChem CID 46876093) 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-[(5-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-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol
PubChem CID46876093
Molecular FormulaC23H26N6O4S2
Molecular Weight514.63 g/mol
Exact Mass514.15
IUPAC Name(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol
SMILESCOc1ccc2sc(SC[C@H]3OC(n4cnc5c(NC6CCCC6)ncnc54)[C@H](O)[C@@H]3O)nc2c1
InChIInChI=1S/C23H26N6O4S2/c1-32-13-6-7-16-14(8-13)28-23(35-16)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
InChIKeyUOFDOFHVLICLSM-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-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

9-butyl-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11850635
Nnc-21-0136
CID 9936084
9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11850893
(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876086
4-[[9-Cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol
CID 155521618
3-[[9-Cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol
CID 155541726
(2S,3S,4R)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol
CID 46875609
(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol
CID 46876100
(R)-(1-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)thieno[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl)methanol
CID 137363208
(R)-(1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)thieno[3,2-d]pyrimidin-2-yl)pyrrolidin-2-yl)methanol
CID 142498058
(S)-(1-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)thieno[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl)methanol
CID 142498060
(S)-(1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)thieno[3,2-d]pyrimidin-2-yl)pyrrolidin-2-yl)methanol
CID 142498592

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(5-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-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol (CID 46876093) is (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(5-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-[(5-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-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol is COc1ccc2sc(SC[C@H]3OC(n4cnc5c(NC6CCCC6)ncnc54)[C@H](O)[C@@H]3O)nc2c1.
What is the InChIKey of (3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol?
The InChIKey is UOFDOFHVLICLSM-CRWZYULMSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c1-32-13-6-7-16-14(8-13)28-23(35-16)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-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol?
(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(5-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-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 46876093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).