ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5110107

Chemical ID:

5110107

Name [?]:

2-(2-amino-9-bromo-3,5,7-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES [?]:

c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)Br

InChi [?]:

InChI=1/C11H13BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,15,6,2,13,3,12,11,4,8,10,20,19,5,7,9,16,17,18,14/rA:20cCCCCNCNCNCCCCOCOOONBr/rB:d1;s2;s3;d4;s5;d6;d3s7;s1s8;s9;s10;s11;s12;s10s13;s13;s15;s12;s11;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃BrN₄O₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	4

ZAP Information [?]

Total:	4.48955
Area:	454.17
Solvation:	-6.8647
Coulombic:	-90.6523

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	345.149
H-Bond Donors:	5
H-Bond Acceptors:	5
XLogP:	-0.06
LogP (Chemaxon):	0.58

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value