acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane

C29H49N5O3 — CID 156861166

IUPACacetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane
SMILESC#C.CC.CCCCCCCCCCCCCC(=O)OCC1CCC(n2cnc3c(N)nc(C)nc32)O1
InChIInChI=1S/C25H41N5O3.C2H6.C2H2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(31)32-17-20-15-16-21(33-20)30-18-27-23-24(26)28-19(2)29-25(23)30;2*1-2/h18,20-21H,3-17H2,1-2H3,(H2,26,28,29);1-2H3;1-2H
InChIKeyLQUNBZWJLCEMHX-UHFFFAOYSA-N
MW515.74 g/mol
LogP6.91
Rot. Bonds15

About acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane

acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane (PubChem CID 156861166) has the molecular formula C29H49N5O3 and a molecular weight of 515.74 g/mol. Its IUPAC name is acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane.

Molecular Properties

Compound Nameacetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane
PubChem CID156861166
Molecular FormulaC29H49N5O3
Molecular Weight515.74 g/mol
Exact Mass515.38
IUPAC Nameacetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane
SMILESC#C.CC.CCCCCCCCCCCCCC(=O)OCC1CCC(n2cnc3c(N)nc(C)nc32)O1
InChIInChI=1S/C25H41N5O3.C2H6.C2H2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(31)32-17-20-15-16-21(33-20)30-18-27-23-24(26)28-19(2)29-25(23)30;2*1-2/h18,20-21H,3-17H2,1-2H3,(H2,26,28,29);1-2H3;1-2H
InChIKeyLQUNBZWJLCEMHX-UHFFFAOYSA-N
XLogP6.91
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 56.91
H-Bond Donors ≤ 51
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 acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane?
The IUPAC name of acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane (CID 156861166) is acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane.
What is the SMILES notation for acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane?
The canonical SMILES for acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane is C#C.CC.CCCCCCCCCCCCCC(=O)OCC1CCC(n2cnc3c(N)nc(C)nc32)O1.
What is the InChIKey of acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane?
The InChIKey is LQUNBZWJLCEMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O3.C2H6.C2H2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(31)32-17-20-15-16-21(33-20)30-18-27-23-24(26)28-19(2)29-25(23)30;2*1-2/h18,20-21H,3-17H2,1-2H3,(H2,26,28,29);1-2H3;1-2H.
What are the key properties of acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane?
acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane has a molecular weight of 515.74 g/mol, XLogP of 6.91, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methyl tetradecanoate;ethane is sourced from PubChem (CID 156861166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).