bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione

C34H48N18O8 — CID 67830974

IUPACbis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.NCCN
InChIInChI=1S/C10H14N4O2.C8H10N4O2.2C7H8N4O2.C2H8N2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h5-6H,4H2,1-3H3,(H,11,12);4H,1-3H3;2*3H,1-2H3,(H,8,9);1-4H2
InChIKeyWUJHOUHWWMBNPO-UHFFFAOYSA-N
MW836.88 g/mol
LogP-4.13
Rot. Bonds3

About bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione

bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (PubChem CID 67830974) has the molecular formula C34H48N18O8 and a molecular weight of 836.88 g/mol. Its IUPAC name is bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Namebis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
PubChem CID67830974
Molecular FormulaC34H48N18O8
Molecular Weight836.88 g/mol
Exact Mass836.39
IUPAC Namebis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.NCCN
InChIInChI=1S/C10H14N4O2.C8H10N4O2.2C7H8N4O2.C2H8N2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h5-6H,4H2,1-3H3,(H,11,12);4H,1-3H3;2*3H,1-2H3,(H,8,9);1-4H2
InChIKeyWUJHOUHWWMBNPO-UHFFFAOYSA-N
XLogP-4.13
TPSA331.90 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.88
LogP ≤ 5-4.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (CID 67830974) is bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.NCCN.
What is the InChIKey of bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is WUJHOUHWWMBNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2.C8H10N4O2.2C7H8N4O2.C2H8N2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h5-6H,4H2,1-3H3,(H,11,12);4H,1-3H3;2*3H,1-2H3,(H,8,9);1-4H2.
What are the key properties of bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 836.88 g/mol, XLogP of -4.13, 3 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 67830974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).