2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium

C11H18N5O3+ — CID 73414693

IUPAC2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium
SMILESCN1C(=O)C2C(=N/C(=[N+](\C)CCO)N2C)N(C)C1=O
InChIInChI=1S/C11H18N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h7,17H,5-6H2,1-4H3/q+1
InChIKeyQYJKJBVMEPLHBT-UHFFFAOYSA-N
MW268.30 g/mol
LogP-1.79
Rot. Bonds2

About 2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium

2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium (PubChem CID 73414693) has the molecular formula C11H18N5O3+ and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium
PubChem CID73414693
Molecular FormulaC11H18N5O3+
Molecular Weight268.30 g/mol
Exact Mass268.14
IUPAC Name2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium
SMILESCN1C(=O)C2C(=N/C(=[N+](\C)CCO)N2C)N(C)C1=O
InChIInChI=1S/C11H18N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h7,17H,5-6H2,1-4H3/q+1
InChIKeyQYJKJBVMEPLHBT-UHFFFAOYSA-N
XLogP-1.79
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-(3-Hydroxypropyl)-1,3-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 5028327
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870923
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
(4S,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966427
(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966430
(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966433
(4R,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966436
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
CID 71304102
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium?
The IUPAC name of 2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium (CID 73414693) is 2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium.
What is the SMILES notation for 2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium?
The canonical SMILES for 2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium is CN1C(=O)C2C(=N/C(=[N+](\C)CCO)N2C)N(C)C1=O.
What is the InChIKey of 2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium?
The InChIKey is QYJKJBVMEPLHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h7,17H,5-6H2,1-4H3/q+1.
What are the key properties of 2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium?
2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium has a molecular weight of 268.30 g/mol, XLogP of -1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-(1,3,7-trimethyl-2,6-dioxo-5H-purin-8-ylidene)azanium is sourced from PubChem (CID 73414693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).