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

C16H24N10O4 — CID 9433

IUPACbis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN
InChIInChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2
InChIKeyFQPFAHBPWDRTLU-UHFFFAOYSA-N
MW420.43 g/mol
LogP-3.18
Rot. Bonds1

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

bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine (PubChem CID 9433) has the molecular formula C16H24N10O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine.

Molecular Properties

Compound Namebis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine
PubChem CID9433
Molecular FormulaC16H24N10O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Namebis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN
InChIInChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2
InChIKeyFQPFAHBPWDRTLU-UHFFFAOYSA-N
XLogP-3.18
TPSA197.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 5-3.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

Theophylline
CID 2153
1-Methylxanthine
CID 80220
3-Methylxanthine
CID 70639
Enprofylline
CID 1676
3-Isobutyl-1-methylxanthine
CID 3758
Theophylline Sodium Glycinate
CID 23663537
1H-Purine-2,6-dione, 3,7-dihydro-1,3-bis(2-methylpropyl)-
CID 3048504
3,9-Dihydro-1-methyl-3-propyl-1H-purine-2,6-dione
CID 86344
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
CID 91268
1,3-Dibutylxanthine
CID 101421
1-Propylxanthine
CID 128525
1,3-Dipropylxanthine
CID 169317

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine?
The IUPAC name of bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine (CID 9433) is bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine.
What is the SMILES notation for bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine?
The canonical SMILES for bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine is Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN.
What is the InChIKey of bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine?
The InChIKey is FQPFAHBPWDRTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*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?
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine has a molecular weight of 420.43 g/mol, XLogP of -3.18, 1 rotatable bonds, 4 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 9433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).