8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione

C9H11N5O3 — CID 156595417

IUPAC8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=N/C(=N/CCO)N=2
InChIInChI=1S/C9H11N5O3/c1-13-6-5(7(16)14(2)9(13)17)11-8(12-6)10-3-4-15/h15H,3-4H2,1-2H3/b10-8+
InChIKeyYDQSSTLINDVBCN-CSKARUKUSA-N
MW237.22 g/mol
LogP-3.31
Rot. Bonds2

About 8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione

8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione (PubChem CID 156595417) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione
PubChem CID156595417
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=N/C(=N/CCO)N=2
InChIInChI=1S/C9H11N5O3/c1-13-6-5(7(16)14(2)9(13)17)11-8(12-6)10-3-4-15/h15H,3-4H2,1-2H3/b10-8+
InChIKeyYDQSSTLINDVBCN-CSKARUKUSA-N
XLogP-3.31
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-3.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Xanthine, 1,3,8,8-tetramethyl-
CID 120343
3-(2-Hydroxyethyl)-2,6,8-trioxopurine-1-carbonitrile
CID 88432249
8-Ethyl-1,3,8-trimethylpurine-2,6-dione
CID 24103667
1,3,9-Trimethylpurin-9-ium-2,6,8-trione
CID 71650853
7-(beta-Hydroxyethyl)theophylline
CID 73160569
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693
8-[[4-(2-Hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione
CID 74562620
1,3-Diethylpurine-2,6,8-trione
CID 75611369
8-(Hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione
CID 78169899
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-dimethylazanium
CID 78170074
1-(2-hydroxyethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 78172213
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium
CID 78172246

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione (CID 156595417) is 8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(n(C)c1=O)=N/C(=N/CCO)N=2.
What is the InChIKey of 8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is YDQSSTLINDVBCN-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-13-6-5(7(16)14(2)9(13)17)11-8(12-6)10-3-4-15/h15H,3-4H2,1-2H3/b10-8+.
What are the key properties of 8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione?
8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 237.22 g/mol, XLogP of -3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylimino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 156595417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).