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86-04-4

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Basic Information
CAS No.: 86-04-4
Name: INOSINATE5'-DIPHOSPHATE
Article Data: 11
Molecular Structure:
Molecular Structure of 86-04-4 (INOSINATE5'-DIPHOSPHATE)
Formula: C10H14N4O11P2
Molecular Weight: 428.189
Synonyms: Inosine5'-(trihydrogen pyrophosphate) (8CI);Inosine diphosphate (7CI);Inosinepyrophosphate (6CI);5'-IDP;IDP;Inosine 5'-diphosphate;Inosine5'-pyrophosphate;Riboxin;Riboxine;
EINECS: 201-648-9
Density: 2.49 g/cm3
Boiling Point: 925.2 °C at 760 mmHg
Flash Point: 513.3 °C
PSA: 328.66000
LogP: -1.31080
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Specification

The Inosine 5'-(trihydrogendiphosphate), with CAS registry number 86-04-4, has the systematic name of inosine 5'-(trihydrogen diphosphate). Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C10H14N4O11P2. What's more, its EINECS is 201-648-9.

Physical properties of Inosine 5'-(trihydrogendiphosphate): (1)ACD/LogP: -3.71; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -8.2; (4)ACD/LogD (pH 7.4): -8.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 15; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 178.09 Å2; (13)Index of Refraction: 1.883; (14)Molar Refractivity: 78.79 cm3; (15)Molar Volume: 171.5 cm3; (16)Polarizability: 31.23×10-24cm3; (17)Surface Tension: 167.1 dyne/cm; (18)Density: 2.49 g/cm3; (19)Flash Point: 513.3 °C; (20)Enthalpy of Vaporization: 140.97 kJ/mol; (21)Boiling Point: 925.2 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n1cnc2c1N\C=N/C2=O)[C@H](O)[C@@H]3O
(2)InChI: InChI=1/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
(3)InChIKey: JPXZQMKKFWMMGK-KQYNXXCUBM
(4)Std. InChI: InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
(5)Std. InChIKey: JPXZQMKKFWMMGK-KQYNXXCUSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 3790mg/kg (3790mg/kg)   Russian Pharmacology and Toxicology Vol. 51, Pg. 100, 1988.