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Pep-1 (uncapped) structure
Pep-1 (uncapped) structure

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