Database / API & reference standards
API & reference standardsTheophylline-Ethylenediamine Anhydrous
Theophylline-Ethylenediamine Anhydrous is listed in the API and reference-standard collection under CAS 317-34-0. Its represented structure has formula C16H24N10O4 and a calculated molecular weight of 420.43 g/mol.
2D chemical structure
Chemical identity
- Catalog name
- Theophylline-Ethylenediamine Anhydrous
- Common name
- Theophylline-Ethylenediamine Anhydrous
- Chemical name
- 1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine
- CAS
- 317-34-0
- SMILES
- Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN
- InChI
- 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
- InChIKey
- FQPFAHBPWDRTLU-UHFFFAOYSA-N
- Associated API
- Theophylline-Ethylenediamine Anhydrous
Record ID: Abbff7f49f15e
Computed properties
C16H24N10O4 Molecular formula
420.434 g/molMolecular weight
420.1982 DaMonoisotopic exact mass
197.4 ŲTopological polar surface area
-3.1756 Calculated LogP (Wildman–Crippen)
111.2602 cm³/molMolar refractivity (Wildman–Crippen)
8 countHydrogen-bond acceptors
4 countHydrogen-bond donors
Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 3 disconnected components. Calculations retain all represented components.
Molecular descriptor profile
Structural feature counts
Element composition
Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.
Radar values and percentile reference
| Descriptor | Value | Percentile |
|---|---|---|
| Molecular weight | 420.434 | 73.69 |
| Calculated LogP (Wildman–Crippen) | -3.1756 | 2.41 |
| Topological polar surface area | 197.4 | 95.04 |
| Hydrogen-bond acceptors | 8 | 87.87 |
| Hydrogen-bond donors | 4 | 89.70 |
| Rotatable bonds (strict) | 1 | 12.12 |
Complete molecular descriptors
| Property | Calculated value | Unit / type |
|---|---|---|
| Molecular formula | C16H24N10O4 | dimensionless |
| Molecular weight | 420.434 | g/mol |
| Monoisotopic exact mass | 420.1982 | Da |
| Topological polar surface area | 197.4 | Ų |
| Calculated LogP (Wildman–Crippen) | -3.1756 | dimensionless |
| Molar refractivity (Wildman–Crippen) | 111.2602 | cm³/mol |
| Hydrogen-bond acceptors | 8 | count |
| Hydrogen-bond donors | 4 | count |
| Rotatable bonds (strict) | 1 | count |
| Heavy atoms | 30 | count |
| Heteroatoms | 14 | count |
| Rings | 4 | count |
| Aromatic rings | 4 | count |
| Aliphatic rings | 0 | count |
| Saturated rings | 0 | count |
| Aromatic heterocycles | 4 | count |
| Aliphatic heterocycles | 0 | count |
| Saturated heterocycles | 0 | count |
| Aromatic carbocycles | 0 | count |
| Aliphatic carbocycles | 0 | count |
| Fraction of sp³ carbon atoms | 0.375 | fraction |
| Formal charge | 0 | e |
| Disconnected components | 3 | count |
| Isotopically specified atoms | 0 | count |
| Potential atom stereocenters | 0 | count |
| Unspecified atom stereocenters | 0 | count |
| Spiro atoms | 0 | count |
| Bridgehead atoms | 0 | count |
| Labute approximate surface area | 167.9551 | Ų |
| Valence electrons | 162 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 1,290.1567 | index |
| Balaban J | 0 | index |
Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.
Toxicological services and resources for Theophylline-Ethylenediamine Anhydrous
PDE, HBEL and impurity assessment for Theophylline-Ethylenediamine Anhydrous
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Related Altox services and technical resources
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- QSAR mutagenicity
- Non-mutagenic impurities assessment
- Qualification of impurities and degradation products
- Read-across
Other catalogue designations with the same represented structure
These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.
Identity sources and calculation method
Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.
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