(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium

C11H16N5O3+ — CID 44510027

IUPAC(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium
SMILESCC(CCO)/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C11H15N5O3/c1-6(4-5-17)12-10-13-7-8(14-10)15(2)11(19)16(3)9(7)18/h6,17H,4-5H2,1-3H3/p+1/b12-10+
InChIKeyNTEBHSVGAHUKLV-ZRDIBKRKSA-O
MW266.28 g/mol
LogP-4.46
Rot. Bonds3

About (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium (PubChem CID 44510027) has the molecular formula C11H16N5O3+ and a molecular weight of 266.28 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium
PubChem CID44510027
Molecular FormulaC11H16N5O3+
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium
SMILESCC(CCO)/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C11H15N5O3/c1-6(4-5-17)12-10-13-7-8(14-10)15(2)11(19)16(3)9(7)18/h6,17H,4-5H2,1-3H3/p+1/b12-10+
InChIKeyNTEBHSVGAHUKLV-ZRDIBKRKSA-O
XLogP-4.46
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 5-4.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2-hydroxyethyl)-8-methyl-3H-purine-2,6-dione
CID 176081773
8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327308
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium
CID 74415293
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium
CID 78172246
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium
CID 78175514
Butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
CID 78175516
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium
CID 78202904
8-(4-Hydroxybutan-2-ylimino)-1,3-dimethylpurine-2,6-dione
CID 137288192

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium (CID 44510027) is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium is CC(CCO)/[NH+]=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium?
The InChIKey is NTEBHSVGAHUKLV-ZRDIBKRKSA-O. The full InChI is InChI=1S/C11H15N5O3/c1-6(4-5-17)12-10-13-7-8(14-10)15(2)11(19)16(3)9(7)18/h6,17H,4-5H2,1-3H3/p+1/b12-10+.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium?
(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium has a molecular weight of 266.28 g/mol, XLogP of -4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium is sourced from PubChem (CID 44510027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).