| CAS Number | 4336-46-3 |
| Catalog Number | AG003D30(AGN-PC-0RRP3Z) |
| Chemical Name | 1-(Diaminomethylene)-3-(beta-D-ribofuranosyl)urea Picrate |
| IUPAC Name | 1-carbamimidoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea;2,4,6-trinitrophenol |
| InChI | InChI=1S/C7H14N4O5.C6H3N3O7/c8-6(9)11-7(15)10-5-4(14)3(13)2(1-12)16-5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-5,12-14H,1H2,(H5,8,9,10,11,15);1-2,10H/t2-,3-,4-,5-;/m1./s1 |
| InChI Key | RTONSOUBEUPEOS-QLRMNKGWSA-N |
| MDL Number | MFCD28101611 |
| Molecular Formula | C13H17N7O12 |
| Molecular Weight | 463.3138 |
| SMILES | N=C(N)NC(N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)=O.O=[N+]([O-])C1=C(O)C([N+]([O-])=O)=CC([N+]([O-])=O)=C1 |
| Synonyms | 4336-46-3,
1-(Diaminomethylene)-3-(beta-D-ribofuranosyl)urea Picrate,
1-carbamimidoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea;2,4,6-trinitrophenol,
1-beta-D-Ribofuranosyl-3-guanylurea Picrate,
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| Complexity | 578 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 463.093519g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 8 |
| Isotope Atom Count | 0 |
| Molecular Weight | 463.31g/mol |
| Monoisotopic Mass | 463.093519g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 319Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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