6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine

C17H22N4O3 — CID 57328184

IUPAC6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine
SMILESCCOC(C#Cc1ncnc2c1ncn2C1CCCCO1)OCC
InChIInChI=1S/C17H22N4O3/c1-3-22-15(23-4-2)9-8-13-16-17(19-11-18-13)21(12-20-16)14-7-5-6-10-24-14/h11-12,14-15H,3-7,10H2,1-2H3
InChIKeyRMPGLUFJEDDKMP-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.28
Rot. Bonds5

About 6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine

6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine (PubChem CID 57328184) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine.

Molecular Properties

Compound Name6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine
PubChem CID57328184
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine
SMILESCCOC(C#Cc1ncnc2c1ncn2C1CCCCO1)OCC
InChIInChI=1S/C17H22N4O3/c1-3-22-15(23-4-2)9-8-13-16-17(19-11-18-13)21(12-20-16)14-7-5-6-10-24-14/h11-12,14-15H,3-7,10H2,1-2H3
InChIKeyRMPGLUFJEDDKMP-UHFFFAOYSA-N
XLogP2.28
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
6-(2,2-dimethylpropyl)-9-(oxan-2-yl)purine
CID 15277786
6-[2-(furan-2-yl)ethyl]-9-(oxan-2-yl)purine
CID 118310061
2-methoxy-6-methyl-9-(oxan-2-yl)purine
CID 133059804
8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine
CID 101335393
[6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea
CID 102100714
2-butoxy-N-methyl-9-(oxan-2-yl)purin-6-amine
CID 129302030
9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine
CID 10828923
N-methyl-9-(oxan-2-yl)-2-propan-2-yloxypurin-6-amine
CID 135129621
(3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine
CID 169200073
N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde
CID 157497420
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine?
The IUPAC name of 6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine (CID 57328184) is 6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine.
What is the SMILES notation for 6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine?
The canonical SMILES for 6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine is CCOC(C#Cc1ncnc2c1ncn2C1CCCCO1)OCC.
What is the InChIKey of 6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine?
The InChIKey is RMPGLUFJEDDKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-22-15(23-4-2)9-8-13-16-17(19-11-18-13)21(12-20-16)14-7-5-6-10-24-14/h11-12,14-15H,3-7,10H2,1-2H3.
What are the key properties of 6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine?
6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine has a molecular weight of 330.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine is sourced from PubChem (CID 57328184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).