7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde

C18H22N8O7 — CID 175666286

IUPAC7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
SMILESCn1c(=O)c2c(ncn2CC(O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC=O)n(C)c1=O
InChIInChI=1S/C9H12N4O4.C9H10N4O3/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h4-5,14-15H,3H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyUTTVXKVWKSMWGQ-UHFFFAOYSA-N
MW462.42 g/mol
LogP-3.62
Rot. Bonds4

About 7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde

7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde (PubChem CID 175666286) has the molecular formula C18H22N8O7 and a molecular weight of 462.42 g/mol. Its IUPAC name is 7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde.

Molecular Properties

Compound Name7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
PubChem CID175666286
Molecular FormulaC18H22N8O7
Molecular Weight462.42 g/mol
Exact Mass462.16
IUPAC Name7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
SMILESCn1c(=O)c2c(ncn2CC(O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC=O)n(C)c1=O
InChIInChI=1S/C9H12N4O4.C9H10N4O3/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h4-5,14-15H,3H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyUTTVXKVWKSMWGQ-UHFFFAOYSA-N
XLogP-3.62
TPSA181.17 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 5-3.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
[(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium
CID 6933242
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
CID 110175968
2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine
CID 22086587
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde?
The IUPAC name of 7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde (CID 175666286) is 7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde.
What is the SMILES notation for 7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde?
The canonical SMILES for 7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde is Cn1c(=O)c2c(ncn2CC(O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC=O)n(C)c1=O.
What is the InChIKey of 7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde?
The InChIKey is UTTVXKVWKSMWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4.C9H10N4O3/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h4-5,14-15H,3H2,1-2H3;4-5H,3H2,1-2H3.
What are the key properties of 7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde?
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde has a molecular weight of 462.42 g/mol, XLogP of -3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde is sourced from PubChem (CID 175666286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).