5'-S-(3-Aminopropyl)-2',3'-O-(1-methylethylidene)-5'-thioadenosine - CAS 53186-61-1
Catalog: |
BB075226 |
Product Name: |
5'-S-(3-Aminopropyl)-2',3'-O-(1-methylethylidene)-5'-thioadenosine |
CAS: |
53186-61-1 |
Synonyms: |
9-((3aR,4R,6S,6aS)-6-(((3-aminopropyl)thio)methyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-amine |
IUPAC Name: | 9-[6-(3-aminopropylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine |
Molecular Weight: | 408.52 |
Molecular Formula: | C18H28N6O3S |
Canonical SMILES: | CC1(OC2C(OC(C2O1)N3C=NC4=C(N=CN=C43)N)CSCCCN)C |
InChI: | InChI=1S/C16H24N6O3S/c1-16(2)24-11-9(6-26-5-3-4-17)23-15(12(11)25-16)22-8-21-10-13(18)19-7-20-14(10)22/h7-9,11-12,15H,3-6,17H2,1-2H3,(H2,18,19,20) |
InChI Key: | BBDRGKQECWZRRA-UHFFFAOYSA-N |
Complexity: | 501 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 380.16305982 |
Formal Charge: | 0 |
Heavy Atom Count: | 26 |
Hydrogen Bond Acceptor Count: | 9 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 380.16305982 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 149Ų |
Undefined Atom Stereocenter Count: | 4 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.1 |
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