Aminophylline

C16H24N10O4 — CID 9433

IUPACbis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine
SMILESCN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N
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—
Rot. Bonds1

About Aminophylline

Aminophylline (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 NameAminophylline
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
SMILESCN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N
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—
TPSA191.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity273

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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 Aminophylline?
The IUPAC name of Aminophylline (CID 9433) is bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine.
What is the SMILES notation for Aminophylline?
The canonical SMILES for Aminophylline is CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N.
What is the InChIKey of Aminophylline?
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 Aminophylline?
Aminophylline has a molecular weight of 420.43 g/mol, XLogP of not available, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Aminophylline is sourced from PubChem (CID 9433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).