3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol

C18H21N5O3 — CID 169004419

IUPAC3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol
SMILESCCCCC#Cc1nc(N)c2nc(-c3ccco3)n(CC(O)CO)c2n1
InChIInChI=1S/C18H21N5O3/c1-2-3-4-5-8-14-20-16(19)15-18(21-14)23(10-12(25)11-24)17(22-15)13-7-6-9-26-13/h6-7,9,12,24-25H,2-4,10-11H2,1H3,(H2,19,20,21)
InChIKeyXOEBYKGDFQJQPE-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.56
Rot. Bonds6

About 3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol

3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol (PubChem CID 169004419) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol
PubChem CID169004419
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol
SMILESCCCCC#Cc1nc(N)c2nc(-c3ccco3)n(CC(O)CO)c2n1
InChIInChI=1S/C18H21N5O3/c1-2-3-4-5-8-14-20-16(19)15-18(21-14)23(10-12(25)11-24)17(22-15)13-7-6-9-26-13/h6-7,9,12,24-25H,2-4,10-11H2,1H3,(H2,19,20,21)
InChIKeyXOEBYKGDFQJQPE-UHFFFAOYSA-N
XLogP1.56
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

8-(furan-2-yl)-2-hex-1-ynyl-9-(2-methoxyethyl)purin-6-amine
CID 169004672
4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol
CID 20593947
9-(2-ethoxyethyl)-2-hex-1-ynyl-8-thiophen-2-ylpurin-6-amine
CID 169004389
2-dec-1-ynyl-8-(furan-2-yl)-7H-purin-6-amine
CID 169004627
(2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol
CID 169004616
[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate
CID 169004571
3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol
CID 20593939
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 22016781
5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid
CID 22133893
8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine
CID 18440494
8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine
CID 20593965

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol?
The IUPAC name of 3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol (CID 169004419) is 3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol.
What is the SMILES notation for 3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol?
The canonical SMILES for 3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol is CCCCC#Cc1nc(N)c2nc(-c3ccco3)n(CC(O)CO)c2n1.
What is the InChIKey of 3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol?
The InChIKey is XOEBYKGDFQJQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-2-3-4-5-8-14-20-16(19)15-18(21-14)23(10-12(25)11-24)17(22-15)13-7-6-9-26-13/h6-7,9,12,24-25H,2-4,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol?
3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol has a molecular weight of 355.40 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-(furan-2-yl)-2-hex-1-ynylpurin-9-yl]propane-1,2-diol is sourced from PubChem (CID 169004419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).