2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium

C21H28IN8O7V- — CID 165109860

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium
SMILESC.CC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.[CH2-]I.[V]
InChIInChI=1S/C10H12N4O3.C9H10N4O4.CH2I.CH4.V/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2;;/h5H,4H2,1-3H3;4H,3H2,1-2H3,(H,14,15);1H2;1H4;/q;;-1;;
InChIKeyZCBUAGOCEONAER-UHFFFAOYSA-N
MW682.35 g/mol
LogP-0.61
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium (PubChem CID 165109860) has the molecular formula C21H28IN8O7V- and a molecular weight of 682.35 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium
PubChem CID165109860
Molecular FormulaC21H28IN8O7V-
Molecular Weight682.35 g/mol
Exact Mass682.06
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium
SMILESC.CC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.[CH2-]I.[V]
InChIInChI=1S/C10H12N4O3.C9H10N4O4.CH2I.CH4.V/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2;;/h5H,4H2,1-3H3;4H,3H2,1-2H3,(H,14,15);1H2;1H4;/q;;-1;;
InChIKeyZCBUAGOCEONAER-UHFFFAOYSA-N
XLogP-0.61
TPSA178.01 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.35
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
CID 3057490
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline
CID 161447543
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium (CID 165109860) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium is C.CC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.[CH2-]I.[V].
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium?
The InChIKey is ZCBUAGOCEONAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3.C9H10N4O4.CH2I.CH4.V/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2;;/h5H,4H2,1-3H3;4H,3H2,1-2H3,(H,14,15);1H2;1H4;/q;;-1;;.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium has a molecular weight of 682.35 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium is sourced from PubChem (CID 165109860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).