2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid

C14H16N4O10 — CID 87837522

IUPAC2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid
SMILESCn1c(=O)c2c(nc(OC(=O)CC(CC(=O)O)(OO)C(=O)O)n2C)n(C)c1=O
InChIInChI=1S/C14H16N4O10/c1-16-8-9(17(2)13(25)18(3)10(8)22)15-12(16)27-7(21)5-14(28-26,11(23)24)4-6(19)20/h26H,4-5H2,1-3H3,(H,19,20)(H,23,24)
InChIKeyHGFHWOPGMSFMSX-UHFFFAOYSA-N
MW400.30 g/mol
LogP-1.95
Rot. Bonds7

About 2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid

2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid (PubChem CID 87837522) has the molecular formula C14H16N4O10 and a molecular weight of 400.30 g/mol. Its IUPAC name is 2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid
PubChem CID87837522
Molecular FormulaC14H16N4O10
Molecular Weight400.30 g/mol
Exact Mass400.09
IUPAC Name2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid
SMILESCn1c(=O)c2c(nc(OC(=O)CC(CC(=O)O)(OO)C(=O)O)n2C)n(C)c1=O
InChIInChI=1S/C14H16N4O10/c1-16-8-9(17(2)13(25)18(3)10(8)22)15-12(16)27-7(21)5-14(28-26,11(23)24)4-6(19)20/h26H,4-5H2,1-3H3,(H,19,20)(H,23,24)
InChIKeyHGFHWOPGMSFMSX-UHFFFAOYSA-N
XLogP-1.95
TPSA192.18 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.30
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate
CID 57294706
methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
CID 14261748
calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
CID 173389056
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
8-butanoyl-1,3,7-trimethylpurine-2,6-dione
CID 15928600
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
CID 947545
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
CID 21234463
1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione
CID 172772688
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
CID 53375712
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid?
The IUPAC name of 2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid (CID 87837522) is 2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid.
What is the SMILES notation for 2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid?
The canonical SMILES for 2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid is Cn1c(=O)c2c(nc(OC(=O)CC(CC(=O)O)(OO)C(=O)O)n2C)n(C)c1=O.
What is the InChIKey of 2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid?
The InChIKey is HGFHWOPGMSFMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O10/c1-16-8-9(17(2)13(25)18(3)10(8)22)15-12(16)27-7(21)5-14(28-26,11(23)24)4-6(19)20/h26H,4-5H2,1-3H3,(H,19,20)(H,23,24).
What are the key properties of 2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid?
2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid has a molecular weight of 400.30 g/mol, XLogP of -1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-[2-oxo-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyethyl]butanedioic acid is sourced from PubChem (CID 87837522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).