4-amino-1-(5-deoxy-5-{[methyl(nitroso)carbamoyl]amino}pentofuranosyl)pyrimidin-2(1H)-one(CAS No. 71120-37-1)

Details:

【Name】
4-amino-1-(5-deoxy-5-{[methyl(nitroso)carbamoyl]amino}pentofuranosyl)pyrimidin-2(1H)-one
【Iupac name】
3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,
4-dihydroxyoxolan-2-yl]methyl]-1-methyl-1-nitrosourea
【CAS Registry number】
71120-37-1
【Synonyms】
NSC305723
AC1L71VZ
NSC-305723
3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-methyl-1-nitrosourea
71120-37-1
【Molecular Formula】
C11H16N6O6 (Products with the same molecular formula)
【Molecular Weight】
328.2813
【Inchi】
InChI=1/C11H16N6O6/c1-16(15-22)10(20)13-4-5-7(18)8(19)9(23-5)17-3-2-6(12)14-11(17)21/h2-3,5,7-9,18-19H,4H2,1H3,(H,13,20)(H2,12,14,21)
【Canonical SMILES】
CN(C(=O)NCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)N=O
【MOL File】
71120-37-1.mol
Chemical and Physical Properties
【Density】
1.85g/cm3
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.755
【Flash Point】
°C
【Computed Properties】
Molecular Weight:328.28134 [g/mol]
Molecular Formula:C11H16N6O6
XLogP3:-2.1
H-Bond Donor:4
H-Bond Acceptor:7
Rotatable Bond Count:3
Tautomer Count:6
Exact Mass:328.113132
MonoIsotopic Mass:328.113132
Topological Polar Surface Area:170
Heavy Atom Count:23
Formal Charge:0
Complexity:565
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:4
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:5
Feature 3D Ring Count:2
Effective Rotor Count:7
Conformer Sampling RMSD:1
CID Conformer Count:227