3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine,3-[2,3-O-[(4-methoxyphenyl)methylene]-b-D-ribofuranosyl]- 53458-42-7

Details:

Identification and Related Records
【Name】
3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine,3-[2,3-O-[(4-methoxyphenyl)methylene]-b-D-ribofuranosyl]-
【Iupac name】
[4-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-2-(4-methoxyphenyl)-3a,4,6,
6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
【CAS Registry number】
53458-42-7
【Synonyms】
Furo[3,4-d]-1,3-dioxole,3H-1,2,3-triazolo[4,5-d]pyrimidin-7-amine deriv.
7-Amino-3-(2,3-O-anisylidene-b-D-ribofuranosyl)-v-triazolo[4,5-d]pyrimidine
NSC 176966
【Molecular Formula】
C17H18 N6 O5 (Products with the same molecular formula)
【Molecular Weight】
386.362
【Inchi】
InChI=1/C17H18N6O5/c1-25-9-4-2-8(3-5-9)17-27-12-10(6-24)26-16(13(12)28-17)23-15-11(21-22-23)14(18)19-7-20-15/h2-5,7,10,12-13,16-17,24H,6H2,1H3,(H2,18,19,20)
【Canonical SMILES】
COC1=CC=C(C=C1)C2OC3C(OC(C3O2)N4C5=C(C(=NC=N5)N)N=N4)CO
Chemical and Physical Properties
【Density】
1.81g/cm3
【Boiling Point】
696.6°C at 760 mmHg
【Refractive Index】
1.82
【Flash Point】
375.1°C
【Computed Properties】
Molecular Weight:386.36202 [g/mol]
Molecular Formula:C17H18N6O5
XLogP3-AA:-0.3
H-Bond Donor:2
H-Bond Acceptor:7
Rotatable Bond Count:4
Tautomer Count:4
Exact Mass:386.133868
MonoIsotopic Mass:386.133868
Topological Polar Surface Area:140
Heavy Atom Count:28
Formal Charge:0
Complexity:552
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:5
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:2
Feature 3D Cation Count:3
Feature 3D Ring Count:5
Effective Rotor Count:5.2
Conformer Sampling RMSD:0.8
CID Conformer Count:265