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125604-84-4 | 1H,8H-Pyrrolo[1,2-c]purine-9,9,10,10-tetrol, 2,6-diamino-4-[[(aminocarbonyl)oxy]methyl]-3a,4-dihydro-, 9,9-bis(hydrogen sulfate), [3aS-(3aα,4α,10aR*)]- (9CI)
CAS No: 125604-84-4 Catalog No: AG000NY2 MDL No:
Product Description
Catalog Number:
AG000NY2
Chemical Name:
1H,8H-Pyrrolo[1,2-c]purine-9,9,10,10-tetrol, 2,6-diamino-4-[[(aminocarbonyl)oxy]methyl]-3a,4-dihydro-, 9,9-bis(hydrogen sulfate), [3aS-(3aα,4α,10aR*)]- (9CI)
CAS Number:
125604-84-4
Molecular Formula:
C10H17N7O12S2
Molecular Weight:
491.4117
IUPAC Name:
[(3aS,4R)-2,6-diamino-10,10-dihydroxy-9,9-disulfooxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate
InChI:
InChI=1S/C10H17N7O12S2/c11-5-15-4-3(1-27-7(13)18)14-6(12)17-2-8(28-30(21,22)23,29-31(24,25)26)10(19,20)9(4,17)16-5/h3-4,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)(H,24,25,26)/t3-,4-,9?/m0/s1
InChI Key:
BLVHVLVATWRIQR-RQGHCTOOSA-N
SMILES:
NC(=O)OC[C@@H]1N=C(N)N2C3([C@H]1NC(=N3)N)C(O)(O)C(C2)(OS(=O)(=O)O)OS(=O)(=O)O
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
491.038g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
491.403g/mol
Monoisotopic Mass:
491.038g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
329A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-7.1
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