| CAS Number | 146877-92-1 |
| Catalog Number | AG001EEJ(AGN-PC-0PZG9J) |
| Chemical Name | Sodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate hydrate(2:1:x) |
| IUPAC Name | disodium;[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;hydrate |
| InChI | InChI=1S/C10H14N5O7P.2Na.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;;1H2/q;2*+1;/p-2 |
| InChI Key | HDDUZEKWRALMDG-UHFFFAOYSA-L |
| MDL Number | MFCD00151004 |
| Molecular Formula | C10H14N5Na2O8P |
| Molecular Weight | 409.2002 |
| SMILES | O=P([O-])([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O.[H]O[H].[Na+].[Na+] |
| Synonyms | Sodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate hydrate(2:1:x),
146877-92-1,
402846-49-5,
Sodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate hydrate,
AK187991,
AK187992,
149022-20-8,
Sodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate hydrate(x:1:x),
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| Complexity | 469 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 409.038g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 409.202g/mol |
| Monoisotopic Mass | 409.038g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 193A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H320-H335
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Packing Group
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Precautionary statements
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P261-P280-P301+P312-P302+P352-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number