[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate

C24H27ClN4O4 — CID 169004571

IUPAC[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate
SMILESCCCCCCCC#Cc1nc(Cl)c2nc(-c3ccco3)n([C@@H]3OCC[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C24H27ClN4O4/c1-3-4-5-6-7-8-9-12-19-26-21(25)20-23(27-19)29(22(28-20)17-11-10-14-31-17)24-18(13-15-32-24)33-16(2)30/h10-11,14,18,24H,3-8,13,15H2,1-2H3/t18-,24-/m1/s1
InChIKeyORRFCEVCKIUZTP-HOYKHHGWSA-N
MW470.96 g/mol
LogP5.30
Rot. Bonds8

About [(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate

[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate (PubChem CID 169004571) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is [(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate
PubChem CID169004571
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate
SMILESCCCCCCCC#Cc1nc(Cl)c2nc(-c3ccco3)n([C@@H]3OCC[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C24H27ClN4O4/c1-3-4-5-6-7-8-9-12-19-26-21(25)20-23(27-19)29(22(28-20)17-11-10-14-31-17)24-18(13-15-32-24)33-16(2)30/h10-11,14,18,24H,3-8,13,15H2,1-2H3/t18-,24-/m1/s1
InChIKeyORRFCEVCKIUZTP-HOYKHHGWSA-N
XLogP5.30
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate with MolForge

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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
[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-dec-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004573
[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004432
2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid
CID 171058727
[(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-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid
CID 171058711
(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-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol
CID 174158596
8-(furan-2-yl)-2-hex-1-ynyl-9-(2-methoxyethyl)purin-6-amine
CID 169004672
3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol
CID 169004419
4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol
CID 20593947

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate (CID 169004571) is [(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate is CCCCCCCC#Cc1nc(Cl)c2nc(-c3ccco3)n([C@@H]3OCC[C@H]3OC(C)=O)c2n1.
What is the InChIKey of [(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate?
The InChIKey is ORRFCEVCKIUZTP-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-3-4-5-6-7-8-9-12-19-26-21(25)20-23(27-19)29(22(28-20)17-11-10-14-31-17)24-18(13-15-32-24)33-16(2)30/h10-11,14,18,24H,3-8,13,15H2,1-2H3/t18-,24-/m1/s1.
What are the key properties of [(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate?
[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate has a molecular weight of 470.96 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 169004571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).