ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3968955

Chemical ID:

3968955

Name [?]:

2-(5-amino-2,4,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES [?]:

c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CO)O)O

InChi [?]:

InChI=1/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)

InChi Info:

AuxInfo=1/1/N:1,2,16,8,5,14,13,12,6,4,11,10,7,9,3,17,18,19,15/rA:19cCCNCCCNCNNCCCCOCOOO/rB:d1;s2;s3;s1s4;d5;s6;d7;d4s8;s6;s3;s11;s12;s13;s11s14;s14;s16;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₄N₄O₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	4

ZAP Information [?]

Total:	3.54681
Area:	429.06
Solvation:	-7.1797
Coulombic:	-90.4825

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	266.253
H-Bond Donors:	5
H-Bond Acceptors:	5
XLogP:	-0.77
LogP (Chemaxon):	-0.22

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