Compound Summary for: CID 46873864

Molecular Formula: C10H14N6O4   Molecular Weight: 282.25596   InChIKey: DVGWFQILDUEEGX-LZGMGDPASA-N
Compound Information
CID 46873864
Create Date: 2010-09-20
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 282.25596 [g/mol]
Molecular FormulaC10H14N6O4
XLogP3-1.4
H-Bond Donor5
H-Bond Acceptor9
Rotatable Bond Count2
Exact Mass282.107653
MonoIsotopic Mass282.107653
Topological Polar Surface Area166
Heavy Atom Count20
Formal Charge0
Complexity363
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count4
Feature 3D Donor Count5
Feature 3D Cation Count3
Feature 3D Ring Count3
Effective Rotor Count3
Conformer Sampling RMSD0.6
CID Conformer Count20
Descriptors
IUPAC Name(3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
InChIInChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9?/m1/s1
InChIKeyDVGWFQILDUEEGX-LZGMGDPASA-N
Canonical SMILESC1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)CO)O)O)N
Isomeric SMILESC1=NC2=C(C(=N1)N)N=C(N2C3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
Old Version Substance Information