(2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol

C22H20ClN5O3S — CID 174158596

IUPAC(2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3nc4ccccc4s3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H20ClN5O3S/c1-2-3-4-5-10-15-25-18(23)16-19(26-15)28(22-17(30)13(29)11-31-22)20(27-16)21-24-12-8-6-7-9-14(12)32-21/h6-9,13,17,22,29-30H,2-4,11H2,1H3/t13-,17-,22-/m1/s1
InChIKeyXOEJAZKZPHIZJM-NYFKNOIKSA-N
MW469.95 g/mol
LogP3.55
Rot. Bonds4

About (2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol

(2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol (PubChem CID 174158596) has the molecular formula C22H20ClN5O3S and a molecular weight of 469.95 g/mol. Its IUPAC name is (2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol
PubChem CID174158596
Molecular FormulaC22H20ClN5O3S
Molecular Weight469.95 g/mol
Exact Mass469.10
IUPAC Name(2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3nc4ccccc4s3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C22H20ClN5O3S/c1-2-3-4-5-10-15-25-18(23)16-19(26-15)28(22-17(30)13(29)11-31-22)20(27-16)21-24-12-8-6-7-9-14(12)32-21/h6-9,13,17,22,29-30H,2-4,11H2,1H3/t13-,17-,22-/m1/s1
InChIKeyXOEJAZKZPHIZJM-NYFKNOIKSA-N
XLogP3.55
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R)-2-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol
CID 174158598
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol
CID 56945513
[2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate
CID 174205698
[(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate
CID 169004599
[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-dec-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004573
[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate
CID 169004571
2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid
CID 171058727
(2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol
CID 169004616
5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol
CID 122241630
2-(1,3-benzothiazol-2-yl)-N-butylaniline
CID 83380537
(2R,3R,4R,5R)-5-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 54196103
5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole
CID 169004532

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol (CID 174158596) is (2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol is CCCCC#Cc1nc(Cl)c2nc(-c3nc4ccccc4s3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol?
The InChIKey is XOEJAZKZPHIZJM-NYFKNOIKSA-N. The full InChI is InChI=1S/C22H20ClN5O3S/c1-2-3-4-5-10-15-25-18(23)16-19(26-15)28(22-17(30)13(29)11-31-22)20(27-16)21-24-12-8-6-7-9-14(12)32-21/h6-9,13,17,22,29-30H,2-4,11H2,1H3/t13-,17-,22-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol?
(2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol has a molecular weight of 469.95 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 174158596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).