7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate

C14H19N5O7 — CID 110175189

IUPAC7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate
SMILESCn1c(=O)c2c(ncn2CC(O)c2cc(O)[nH]c(=O)c2)n(C)c1=O.O.O
InChIInChI=1S/C14H15N5O5.2H2O/c1-17-12-11(13(23)18(2)14(17)24)19(6-15-12)5-8(20)7-3-9(21)16-10(22)4-7;;/h3-4,6,8,20H,5H2,1-2H3,(H2,16,21,22);2*1H2
InChIKeyPOAQNLAIKGBVQQ-UHFFFAOYSA-N
MW369.33 g/mol
LogP-3.09
Rot. Bonds3

About 7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate

7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate (PubChem CID 110175189) has the molecular formula C14H19N5O7 and a molecular weight of 369.33 g/mol. Its IUPAC name is 7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate.

Molecular Properties

Compound Name7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate
PubChem CID110175189
Molecular FormulaC14H19N5O7
Molecular Weight369.33 g/mol
Exact Mass369.13
IUPAC Name7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate
SMILESCn1c(=O)c2c(ncn2CC(O)c2cc(O)[nH]c(=O)c2)n(C)c1=O.O.O
InChIInChI=1S/C14H15N5O5.2H2O/c1-17-12-11(13(23)18(2)14(17)24)19(6-15-12)5-8(20)7-3-9(21)16-10(22)4-7;;/h3-4,6,8,20H,5H2,1-2H3,(H2,16,21,22);2*1H2
InChIKeyPOAQNLAIKGBVQQ-UHFFFAOYSA-N
XLogP-3.09
TPSA198.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 5-3.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate with MolForge

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Related Compounds

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride
CID 110176054
7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176673
7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 3046580
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
CID 110175968

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate?
The IUPAC name of 7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate (CID 110175189) is 7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate.
What is the SMILES notation for 7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate?
The canonical SMILES for 7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate is Cn1c(=O)c2c(ncn2CC(O)c2cc(O)[nH]c(=O)c2)n(C)c1=O.O.O.
What is the InChIKey of 7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate?
The InChIKey is POAQNLAIKGBVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5.2H2O/c1-17-12-11(13(23)18(2)14(17)24)19(6-15-12)5-8(20)7-3-9(21)16-10(22)4-7;;/h3-4,6,8,20H,5H2,1-2H3,(H2,16,21,22);2*1H2.
What are the key properties of 7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate?
7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate has a molecular weight of 369.33 g/mol, XLogP of -3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate is sourced from PubChem (CID 110175189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).