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| CAS No.: | 94200-58-5 |
|---|---|
| Name: | 6-CHLOROPURINE RIBOSIDE-3',5'-CYCLIC MONOPHOSPHATE SODIUM SALT |
| Molecular Structure: | |
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| Formula: | C10H9ClN4NaO6P |
| Molecular Weight: | 370.62 |
| Synonyms: | 6-Chloro-9-(3,5-O-phosphinico-beta-D-ribofuranosyl)-9H-purine, monosodium salt; |
| EINECS: | 303-537-1 |
| PSA: | 141.46000 |
| LogP: | 0.69200 |
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Specification
The 9H-Purine,6-chloro-9-(3,5-O-phosphinico-β-D-ribofuranosyl)-, monosodium salt (9CI), with the CAS registry number 94200-58-5, is also known as 6-Chloro-9-(3,5-O-phosphinico-beta-D-ribofuranosyl)-9H-purine, monosodium salt. Its EINECS registry number is 303-537-1. This chemical's molecular formula is C10H9ClN4NaO6P and molecular weight is 370.62. Its IUPAC name is called sodium (4αR,6R,7R,7αS)-6-(6-chloropurin-9-yl)-2-oxido-2-oxo-4a,6,7,7α-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.
Physical properties of 9H-Purine,6-chloro-9-(3,5-O-phosphinico-β-D-ribofuranosyl)-, monosodium salt (9CI): (1)H-Bond Donor: 1; (2)H-Bond Acceptor: 6; (3)Rotatable Bond Count: 1; (4)Exact Mass: 369.984593; (5)MonoIsotopic Mass: 369.984593; (6)Topological Polar Surface Area: 132; (7)Heavy Atom Count: 23; (8)Formal Charge: 0; (9)Complexity: 508; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 4; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 2.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4Cl)O)OP(=O)(O1)[O-].[Na+]
(2)Isomeric SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4Cl)O)OP(=O)(O1)[O-].[Na+]
(3)InChI: InChI=1S/C10H10ClN4O6P.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7;/h2-4,6-7,10,16H,1H2,(H,17,18);/q;+1/p-1/t4-,6-,7-,10-;/m1./s1
(4)InChIKey: NFGUUVNHKPUPKS-MCDZGGTQSA-M