[2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate

C23H24ClN5O4 — CID 174205698

IUPAC[2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3cccc(OC)n3)n(C3OCCC3OC(C)=O)c2n1
InChIInChI=1S/C23H24ClN5O4/c1-4-5-6-7-10-17-26-20(24)19-22(27-17)29(23-16(12-13-32-23)33-14(2)30)21(28-19)15-9-8-11-18(25-15)31-3/h8-9,11,16,23H,4-6,12-13H2,1-3H3
InChIKeyOXXOPVIDIJYFQD-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.94
Rot. Bonds6

About [2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate

[2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate (PubChem CID 174205698) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is [2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate
PubChem CID174205698
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name[2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3cccc(OC)n3)n(C3OCCC3OC(C)=O)c2n1
InChIInChI=1S/C23H24ClN5O4/c1-4-5-6-7-10-17-26-20(24)19-22(27-17)29(23-16(12-13-32-23)33-14(2)30)21(28-19)15-9-8-11-18(25-15)31-3/h8-9,11,16,23H,4-6,12-13H2,1-3H3
InChIKeyOXXOPVIDIJYFQD-UHFFFAOYSA-N
XLogP3.94
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.94
H-Bond Donors ≤ 50
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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Launch Full Analysis

Related Compounds

[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate
CID 169004568
[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004432
[(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
[(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate
CID 169004456
2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid
CID 171058727
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
[2-(2-amino-6-methoxy-8-oxo-7-propylpurin-9-yl)oxolan-3-yl] acetate
CID 175808743
6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine
CID 169004628
[6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate
CID 175489363
[(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate
CID 169004641
8-(furan-2-yl)-2-hex-1-ynyl-9-(2-methoxyethyl)purin-6-amine
CID 169004672

Frequently Asked Questions

What is the IUPAC name of [2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate (CID 174205698) is [2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate is CCCCC#Cc1nc(Cl)c2nc(-c3cccc(OC)n3)n(C3OCCC3OC(C)=O)c2n1.
What is the InChIKey of [2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is OXXOPVIDIJYFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-4-5-6-7-10-17-26-20(24)19-22(27-17)29(23-16(12-13-32-23)33-14(2)30)21(28-19)15-9-8-11-18(25-15)31-3/h8-9,11,16,23H,4-6,12-13H2,1-3H3.
What are the key properties of [2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate?
[2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 469.93 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 174205698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).