CID 44134661
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CAS Number 9000-30-0
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Catalog Number io-406816
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Molecular Weight 535.1500
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SMILES C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O.[Na+].[Na+]
| Size | QTY | Notes | |
|---|---|---|---|
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No description available for this item
| 1 | Guar |
| Molecular Formula | C10H14N5Na2O12P3 |
|---|---|
| Canonical SMILES | C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O.[Na+].[Na+] |
| Isomeric SMILES | C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O.[Na+].[Na+] |
| Molecular Weight | 535.1500 |
| InChIKey | JEKDCIBJADJZSK-UHFFFAOYSA-L |
| InChI | InChI=1S/C10H16N5O12P3.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19);;/q;2*+1/p-2 |
| XLogP | 0.0000 |
| ExactMass | 534.9600 |
| MonoisotopicMass | 534.9600 |
| TPSA | 265.0000 |
| Complexity | 758.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 4 |
| HBondAcceptorCount | 16 |
| RotatableBondCount | 8 |
| HeavyAtomCount | 32 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 3 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 3 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 3 |
| PatentCount | 0 |
| PatentFamilyCount | 0 |
| LiteratureCount | 0 |
