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N2-Isobutyryl-2'-deoxyguanosine

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Name

N2-Isobutyryl-2'-deoxyguanosine

EINECS 2017-001-1
CAS No. 68892-42-2 Density 1.72 g/cm3
PSA 142.36000 LogP -0.57220
Solubility N/A Melting Point ≥300 °C
Formula C14H19N5O5 Boiling Point N/A
Molecular Weight 337.335 Flash Point N/A
Transport Information N/A Appearance White to off-white powder
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 68892-42-2 (N2-Isobutyryl-2'-deoxyguanosine) Hazard Symbols N/A
Synonyms

2-N-Isobutyryl-2'-deoxyguanosine;N-Isobutyryldeoxyguanosine;N2-Isobutyryl-2'-deoxyguanosine;N2-Isobutyryldeoxyguanosine;

Article Data 1

N2-Isobutyryl-2'-deoxyguanosine Specification

The Guanosine,2'-deoxy-N-(2-methyl-1-oxopropyl)-, with the CAS registry number 68892-42-2, has the systematic name of 2'-deoxy-N-(2-methylpropanoyl)guanosine. It belongs to the following product categories: Biochemistry; Nucleosides and their analogs; Nucleosides, Nucleotides & Related Reagents; Nucleosides; Oligonucleotide Synthesis; Specialty Synthesis. And the molecular formula of the chemical is C14H19N5O5. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of Guanosine,2'-deoxy-N-(2-methyl-1-oxopropyl)- are as followings: (1)ACD/LogP: -2.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.13; (4)ACD/LogD (pH 7.4): -0.13; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.32; (8)ACD/KOC (pH 7.4): 19.98; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 98.49 Å2; (13)Index of Refraction: 1.752; (14)Molar Refractivity: 80.01 cm3; (15)Molar Volume: 195.9 cm3; (16)Polarizability: 31.72×10-24cm3; (17)Surface Tension: 71.8 dyne/cm; (18)Density: 1.72g/cm3

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N/C2=N/C(=O)c1ncn(c1N2)[C@@H]3O[C@@H]([C@@H](O)C3)CO)C(C)C
(2)InChI: InChI=1/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8+,9+/m0/s1
(3)InChIKey: SIDXEQFMTMICKG-DJLDLDEBBL

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