[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate

C23H23ClN4O5S — CID 169004432

IUPAC[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C23H23ClN4O5S/c1-4-5-6-7-10-17-25-20(24)18-22(26-17)28(21(27-18)16-9-8-11-34-16)23-19(33-14(3)30)15(12-31-23)32-13(2)29/h8-9,11,15,19,23H,4-6,12H2,1-3H3/t15-,19-,23-/m1/s1
InChIKeyPCERPLUNDVTKRF-NFHUAXAMSA-N
MW502.98 g/mol
LogP4.14
Rot. Bonds6

About [(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate

[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate (PubChem CID 169004432) has the molecular formula C23H23ClN4O5S and a molecular weight of 502.98 g/mol. Its IUPAC name is [(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
PubChem CID169004432
Molecular FormulaC23H23ClN4O5S
Molecular Weight502.98 g/mol
Exact Mass502.11
IUPAC Name[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C23H23ClN4O5S/c1-4-5-6-7-10-17-25-20(24)18-22(26-17)28(21(27-18)16-9-8-11-34-16)23-19(33-14(3)30)15(12-31-23)32-13(2)29/h8-9,11,15,19,23H,4-6,12H2,1-3H3/t15-,19-,23-/m1/s1
InChIKeyPCERPLUNDVTKRF-NFHUAXAMSA-N
XLogP4.14
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[(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,4R)-2-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol
CID 174158598
[(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
[2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate
CID 174205698
[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate
CID 169004571
(2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol
CID 174158596
9-(2-ethoxyethyl)-2-hex-1-ynyl-8-thiophen-2-ylpurin-6-amine
CID 169004389
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol
CID 56945513
[6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate
CID 175489363
2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid
CID 171058711
6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine
CID 169004647
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate
CID 50992739

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate (CID 169004432) is [(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate is CCCCC#Cc1nc(Cl)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1.
What is the InChIKey of [(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate?
The InChIKey is PCERPLUNDVTKRF-NFHUAXAMSA-N. The full InChI is InChI=1S/C23H23ClN4O5S/c1-4-5-6-7-10-17-25-20(24)18-22(26-17)28(21(27-18)16-9-8-11-34-16)23-19(33-14(3)30)15(12-31-23)32-13(2)29/h8-9,11,15,19,23H,4-6,12H2,1-3H3/t15-,19-,23-/m1/s1.
What are the key properties of [(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate?
[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate has a molecular weight of 502.98 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 169004432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).