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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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).