N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide

C13H18N6O — CID 10849929

IUPACN'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide
SMILESC=CCC(CO)n1cnc2ncnc(/N=C/N(C)C)c21
InChIInChI=1S/C13H18N6O/c1-4-5-10(6-20)19-9-17-13-11(19)12(14-7-15-13)16-8-18(2)3/h4,7-10,20H,1,5-6H2,2-3H3/b16-8+
InChIKeyMDJLWIZFQZHVJC-LZYBPNLTSA-N
MW274.33 g/mol
LogP1.16
Rot. Bonds6

About N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide

N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 10849929) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide
PubChem CID10849929
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC NameN'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide
SMILESC=CCC(CO)n1cnc2ncnc(/N=C/N(C)C)c21
InChIInChI=1S/C13H18N6O/c1-4-5-10(6-20)19-9-17-13-11(19)12(14-7-15-13)16-8-18(2)3/h4,7-10,20H,1,5-6H2,2-3H3/b16-8+
InChIKeyMDJLWIZFQZHVJC-LZYBPNLTSA-N
XLogP1.16
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide (CID 10849929) is N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide is C=CCC(CO)n1cnc2ncnc(/N=C/N(C)C)c21.
What is the InChIKey of N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide?
The InChIKey is MDJLWIZFQZHVJC-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H18N6O/c1-4-5-10(6-20)19-9-17-13-11(19)12(14-7-15-13)16-8-18(2)3/h4,7-10,20H,1,5-6H2,2-3H3/b16-8+.
What are the key properties of N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide?
N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 274.33 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(1-hydroxypent-4-en-2-yl)purin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 10849929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).