5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 52225-08-8

Details:

Identification and Related Records
【Name】
9-(2-deoxypentofuranosyl)-6-methoxy-9H-purin-2-amine
【Iupac name】
5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
【CAS Registry number】
52225-08-8
【Synonyms】
NSC100044
9-(2-deoxypentofuranosyl)-6-methoxy-9h-purin-2-amine
52225-08-8
NSC-100044
AC1Q4XYT
AC1L6CH0
9-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-methoxy-9H-purin-2-amine
AR-1H4953
NCI60_000001
5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
5-(2-amino-6-methoxy-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
【Molecular Formula】
C11H15N5O4 (Products with the same molecular formula)
【Molecular Weight】
281.2679
【Inchi】
InChI=1/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)
【Canonical SMILES】
COC1=NC(=NC2=C1N=CN2C3CC(C(O3)CO)O)N
【MOL File】
52225-08-8.mol
Chemical and Physical Properties
【Density】
1.84g/cm3
【Boiling Point】
674.7°C at 760 mmHg
【Refractive Index】
1.794
【Flash Point】
361.9°C
【Computed Properties】
Molecular Weight:281.2679 [g/mol]
Molecular Formula:C11H15N5O4
XLogP3:0.1
H-Bond Donor:3
H-Bond Acceptor:4
Rotatable Bond Count:3
Tautomer Count:3
Exact Mass:281.112404
MonoIsotopic Mass:281.112404
Topological Polar Surface Area:129
Heavy Atom Count:20
Formal Charge:0
Complexity:349
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:3
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:3
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:136