1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium

C14H20N4O4Y-2 — CID 58819988

IUPAC1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium
SMILESCCCCn1c(=O)c2[nH][c-]nc2n(CCCC)c1=O.O=[C-]O.[Y]
InChIInChI=1S/C13H19N4O2.CHO2.Y/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2;2-1-3;/h3-8H2,1-2H3,(H,14,15);(H,2,3);/q2*-1;
InChIKeyRPDGXQHSNGPVRA-UHFFFAOYSA-N
MW397.24 g/mol
LogP0.90
Rot. Bonds6

About 1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium

1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium (PubChem CID 58819988) has the molecular formula C14H20N4O4Y-2 and a molecular weight of 397.24 g/mol. Its IUPAC name is 1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium.

Molecular Properties

Compound Name1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium
PubChem CID58819988
Molecular FormulaC14H20N4O4Y-2
Molecular Weight397.24 g/mol
Exact Mass397.06
IUPAC Name1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium
SMILESCCCCn1c(=O)c2[nH][c-]nc2n(CCCC)c1=O.O=[C-]O.[Y]
InChIInChI=1S/C13H19N4O2.CHO2.Y/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2;2-1-3;/h3-8H2,1-2H3,(H,14,15);(H,2,3);/q2*-1;
InChIKeyRPDGXQHSNGPVRA-UHFFFAOYSA-N
XLogP0.90
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione
CID 135503541
7-[5-(Dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione
CID 54272657
2-[2-Amino-1-(2-methylpropanoyl)-6-oxo-7,8-dihydropurin-9-yl]acetic acid
CID 66690475
2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid
CID 118436924
2-Amino-6-hydroxy-9-propyl-7,9-dihydro-8h-purin-8-one
CID 137292242
N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide
CID 153282951
N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide
CID 153282963
2-Amino-7-butyl-1,9-dihydropurine-6,8-dione
CID 153282992
7-Butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione
CID 153368119
N-(6,8-dioxo-7-propyl-1,9-dihydropurin-2-yl)acetamide
CID 156392201
2-Amino-7-propyl-1,9-dihydropurine-6,8-dione
CID 156392444
4-(2-Acetamido-6,8-dioxo-1,9-dihydropurin-7-yl)butanoic acid
CID 156392712

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium?
The IUPAC name of 1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium (CID 58819988) is 1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium.
What is the SMILES notation for 1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium?
The canonical SMILES for 1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium is CCCCn1c(=O)c2[nH][c-]nc2n(CCCC)c1=O.O=[C-]O.[Y].
What is the InChIKey of 1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium?
The InChIKey is RPDGXQHSNGPVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4O2.CHO2.Y/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2;2-1-3;/h3-8H2,1-2H3,(H,14,15);(H,2,3);/q2*-1;.
What are the key properties of 1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium?
1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium has a molecular weight of 397.24 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-7,8-dihydropurin-8-ide-2,6-dione;hydroxymethanone;yttrium is sourced from PubChem (CID 58819988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).