3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione

C15H18N8O4 — CID 66769881

IUPAC3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione
SMILESCC(C)CCn1c(=O)[nH]c2nc[nH]c2c1=O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C10H14N4O2.C5H4N4O2/c1-6(2)3-4-14-9(15)7-8(12-5-11-7)13-10(14)16;10-4-2-3(7-1-6-2)8-5(11)9-4/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,16);1H,(H3,6,7,8,9,10,11)
InChIKeyLWUAWRGIFTZUHM-UHFFFAOYSA-N
MW374.36 g/mol
LogP-0.60
Rot. Bonds3

About 3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione

3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione (PubChem CID 66769881) has the molecular formula C15H18N8O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione
PubChem CID66769881
Molecular FormulaC15H18N8O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione
SMILESCC(C)CCn1c(=O)[nH]c2nc[nH]c2c1=O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C10H14N4O2.C5H4N4O2/c1-6(2)3-4-14-9(15)7-8(12-5-11-7)13-10(14)16;10-4-2-3(7-1-6-2)8-5(11)9-4/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,16);1H,(H3,6,7,8,9,10,11)
InChIKeyLWUAWRGIFTZUHM-UHFFFAOYSA-N
XLogP-0.60
TPSA177.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3,7-dihydropurine-2,6-dione;dihydrochloride
CID 141330661
1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione
CID 14969717
acetamide;3,7-dihydropurine-2,6-dione
CID 174974977
1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione
CID 173080976
2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione
CID 71061380
3,7-dihydropurine-2,6-dione;hexadecanoic acid
CID 157300162
1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione
CID 141079792
1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one
CID 70978515
1-acetyl-3,7-dihydropurine-2,6-dione
CID 67716532
1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one
CID 142820609
6-amino-7,9-dihydro-1H-purine-2,8-dione;bis(3,7-dihydropurine-2,6-dione);N,N-dimethyl-7H-purin-6-amine;1-methyl-3,7-dihydropurine-2,6-dione
CID 157366001
8-(methylamino)-9-(3-methylbutyl)-3H-purine-2,6-dione
CID 69118107

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione (CID 66769881) is 3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione is CC(C)CCn1c(=O)[nH]c2nc[nH]c2c1=O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.
What is the InChIKey of 3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is LWUAWRGIFTZUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2.C5H4N4O2/c1-6(2)3-4-14-9(15)7-8(12-5-11-7)13-10(14)16;10-4-2-3(7-1-6-2)8-5(11)9-4/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,16);1H,(H3,6,7,8,9,10,11).
What are the key properties of 3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione?
3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 374.36 g/mol, XLogP of -0.60, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 66769881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).