(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H23ClN6O4S2 — CID 57134593

IUPAC(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCC(CSc1nc2ccccc2s1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C21H23ClN6O4S2/c1-2-10(8-33-21-25-11-5-3-4-6-13(11)34-21)24-17-14-18(27-20(22)26-17)28(9-23-14)19-16(31)15(30)12(7-29)32-19/h3-6,9-10,12,15-16,19,29-31H,2,7-8H2,1H3,(H,24,26,27)/t10?,12-,15?,16?,19-/m1/s1
InChIKeyGDADUKWSNDVBPI-JXHLENRDSA-N
MW523.04 g/mol
LogP2.68
Rot. Bonds8

About (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57134593) has the molecular formula C21H23ClN6O4S2 and a molecular weight of 523.04 g/mol. Its IUPAC name is (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57134593
Molecular FormulaC21H23ClN6O4S2
Molecular Weight523.04 g/mol
Exact Mass522.09
IUPAC Name(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCC(CSc1nc2ccccc2s1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C21H23ClN6O4S2/c1-2-10(8-33-21-25-11-5-3-4-6-13(11)34-21)24-17-14-18(27-20(22)26-17)28(9-23-14)19-16(31)15(30)12(7-29)32-19/h3-6,9-10,12,15-16,19,29-31H,2,7-8H2,1H3,(H,24,26,27)/t10?,12-,15?,16?,19-/m1/s1
InChIKeyGDADUKWSNDVBPI-JXHLENRDSA-N
XLogP2.68
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)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

(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57030463
(2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 22877228
(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87600096
N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide
CID 87794572
(2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 87638500
2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane
CID 159388438
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57152125
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-3-methylbut-2-enyl)amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 175881739

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57134593) is (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCC(CSc1nc2ccccc2s1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GDADUKWSNDVBPI-JXHLENRDSA-N. The full InChI is InChI=1S/C21H23ClN6O4S2/c1-2-10(8-33-21-25-11-5-3-4-6-13(11)34-21)24-17-14-18(27-20(22)26-17)28(9-23-14)19-16(31)15(30)12(7-29)32-19/h3-6,9-10,12,15-16,19,29-31H,2,7-8H2,1H3,(H,24,26,27)/t10?,12-,15?,16?,19-/m1/s1.
What are the key properties of (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 523.04 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-[1-(1,3-benzothiazol-2-ylsulfanyl)butan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57134593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).