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12626-15-2 | Glycine, L-arginyl-2-[(3S,3aS,4R,5R,7R,7aR)-7-(2-amino-9H-purin-9-yl)hexahydro-3,3a,4-trihydroxy-2H-furo[2,3-c]pyran-5-yl]-, (2S)-
CAS No: 12626-15-2 Catalog No: AG000SFZ MDL No:
Product Description
Catalog Number:
AG000SFZ
Chemical Name:
Glycine, L-arginyl-2-[(3S,3aS,4R,5R,7R,7aR)-7-(2-amino-9H-purin-9-yl)hexahydro-3,3a,4-trihydroxy-2H-furo[2,3-c]pyran-5-yl]-, (2S)-
CAS Number:
12626-15-2
Molecular Formula:
C20H30N10O8
Molecular Weight:
538.5144
IUPAC Name:
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[7-(2-aminopurin-9-yl)-3,3a,4-trihydroxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]acetic acid
InChI:
InChI=1S/C20H30N10O8/c21-7(2-1-3-25-18(22)23)15(33)28-10(17(34)35)11-12(32)20(36)9(31)5-37-13(20)16(38-11)30-6-27-8-4-26-19(24)29-14(8)30/h4,6-7,9-13,16,31-32,36H,1-3,5,21H2,(H,28,33)(H,34,35)(H4,22,23,25)(H2,24,26,29)
InChI Key:
JOTXNJQBWBCEHD-UHFFFAOYSA-N
SMILES:
NC(=N)NCCC[C@@H](C(=O)N[C@@H]([C@H]1O[C@@H](n2cnc3c2nc(N)nc3)[C@H]2[C@]([C@@H]1O)(O)[C@@H](O)CO2)C(=O)O)N
Properties
Complexity:
911
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
538.225g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
538.522g/mol
Monoisotopic Mass:
538.225g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
306A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
-7.4
Literature
| Title | Journal |
|---|---|
| Stereochemical assignment and first synthesis of the core of miharamycin antibiotics. | Chemistry (Weinheim an der Bergstrasse, Germany) 20080101 |
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