Pep-1 (uncapped)
- Iupac Name：[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate
- CAS No.: 97845-60-8
- Molecular Weight：355.78
- Modify Date.: 2022-03-11 22:38
1. Names and Identifiers
- 1.1 Name
- Pep-1 (uncapped)
- 1.2 CAS No.
- 97845-60-8
- 1.3 CID
- 10155164
- 1.4 Molecular Formula
- C7H11IN2O (isomer)
- 1.5 Inchi
- InChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)
- 1.6 InChkey
- KXPSHSVVYGZKAV-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- CC(=O)OCC(CCN1C=NC2=C1N=C(N=C2Cl)N)COC(=O)C
- 1.8 Isomers Smiles
- CC(=O)OCC(CCN1C=NC2=C1N=C(N=C2Cl)N)COC(=O)C
2. Properties
- 3.1 Density
- 1.6±0.1 g/cm3 (Predicted)
- 3.1 Melting point
- 132-134 °C @ Solvent: Isopropanol
- 3.1 Refractive index
- 1.64
- 3.1 Precise Quality
- 355.10500
- 3.1 PSA
- 122.22000
- 3.1 logP
- 1.77560
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
4. Computational chemical data
- Molecular Weight: 355.78g/mol
- Molecular Formula: C7H11IN2O
- Compound Is Canonicalized: True
- XLogP3-AA: 1
- Exact Mass: 355.1047318
- Monoisotopic Mass: 355.1047318
- Complexity: 437
- Rotatable Bond Count: 9
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 8
- Topological Polar Surface Area: 122
- Heavy Atom Count: 24
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBzuAAEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHgIQAAAADQrhlyYH+L9MFACoAQbxbACAgC0RFKABUCAoVhCASABAyEBWBAgNAALAACAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Realated Product Infomation
skype
