iron;1,3,7-trimethylpurine-2,6-dione

C8H10FeN4O2 — CID 158445461

IUPACiron;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.[Fe]
InChIInChI=1S/C8H10N4O2.Fe/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;
InChIKeyHDIJYWZKWBWLSK-UHFFFAOYSA-N
MW250.04 g/mol
LogP-1.03
Rot. Bonds

About iron;1,3,7-trimethylpurine-2,6-dione

iron;1,3,7-trimethylpurine-2,6-dione (PubChem CID 158445461) has the molecular formula C8H10FeN4O2 and a molecular weight of 250.04 g/mol. Its IUPAC name is iron;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Nameiron;1,3,7-trimethylpurine-2,6-dione
PubChem CID158445461
Molecular FormulaC8H10FeN4O2
Molecular Weight250.04 g/mol
Exact Mass250.02
IUPAC Nameiron;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.[Fe]
InChIInChI=1S/C8H10N4O2.Fe/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;
InChIKeyHDIJYWZKWBWLSK-UHFFFAOYSA-N
XLogP-1.03
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-trimethylpurine-2,6-dione
CID 131953138
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
3-amino-1,7-dimethylpurine-2,6-dione
CID 14612981
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
CID 174188609
2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)
CID 139144451
7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione
CID 90404483
1,3,7-trimethyl-2-sulfanylidenepurin-6-one
CID 23269076

Frequently Asked Questions

What is the IUPAC name of iron;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of iron;1,3,7-trimethylpurine-2,6-dione (CID 158445461) is iron;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for iron;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for iron;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.[Fe].
What is the InChIKey of iron;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is HDIJYWZKWBWLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.Fe/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;.
What are the key properties of iron;1,3,7-trimethylpurine-2,6-dione?
iron;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 250.04 g/mol, XLogP of -1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 158445461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).