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Uridine5'-(tetrahydrogen triphosphate), 2'-deoxy-, trisodium salt (9CI)(CAS No. 102814-08-4)

Uridine5'-(tetrahydrogen triphosphate), 2'-deoxy-, trisodium salt (9CI) C9H12N2Na3O14P3 (cas 102814-08-4) Molecular Structure

102814-08-4 Structure

Identification and Related Records

【Name】
Uridine5'-(tetrahydrogen triphosphate), 2'-deoxy-, trisodium salt (9CI)
【CAS Registry number】
102814-08-4
【Synonyms】
Trisodium 5'-dUTP
【Molecular Formula】
C9H12N2Na3O14P3 (Products with the same molecular formula)
【Molecular Weight】
534.09
【Inchi】
InChI=1/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
【Canonical SMILES】
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
【Isomers smiles】
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
【MOL File】
102814-08-4.mol

Chemical and Physical Properties

【Density】
2.01g/cm3
【Boiling Point】
°Cat760mmHg
【Flash Point】
°C
【Storage temp】
−20°C
【Computed Properties】
Molecular Weight:468.141683 [g/mol]
Molecular Formula:C9H15N2O14P3
XLogP3:-5.5
H-Bond Donor:6
H-Bond Acceptor:14
Rotatable Bond Count:8
Tautomer Count:3
Exact Mass:467.973613
MonoIsotopic Mass:467.973613
Topological Polar Surface Area:239
Heavy Atom Count:28
Formal Charge:0
Complexity:808
Isotope Atom Count:0
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:11
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:9
Conformer Sampling RMSD:1.2
CID Conformer Count:200

Safety and Handling

【Risk Statements】
R36/37/38
【Safety Statements 】
26-36
【Specification】

The systematic name of 2'-Deoxyuridine-5'-triphosphate trisodium salt is Trisodium [[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] hydrogen phosphate. With the CAS registry number 102814-08-4, it is also named as Trisodium 5'-dUTP. The product's category is pharmaceutical raw materials. Moreover, its molecular formula is C9H12N2Na3O14P3 and its molecular weight is 534.09. Besides, this chemical should be stored at the temperature of -20 °C. 

When you are using this chemical, please be cautious about it as the following:
2'-Deoxyuridine-5'-triphosphate trisodium salt is irritating to eyes, respiratory system and skin. Please wear suitable protective clothing. In addition, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O.[Na+].[Na+].[Na+]
(2)InChI:InChI=1/C9H15N2O14P3.3Na/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;;/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17);;;/q;3*+1/p-3/t5-,6+,8+;;;/m0.../s1
(3)InChIKey:ZRBIYZSADNSZMR-ROIFZGRHBJ
(4)Std. InChI:InChI=1S/C9H15N2O14P3.3Na/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;;/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17);;;/q;3*+1/p-3/t5-,6+,8+;;;/m0.../s1
(5)Std. InChIKey:ZRBIYZSADNSZMR-MILVPLDLSA-K

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