ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4564615

c1ccc(cc1)C(=O)OCC2C3C(C(O2)n4ccc(=O)[nH]c4=O)OS(=O)O3

Chemical ID:

4564615

Name [?]:

[6-(2,4-dioxopyrimidin-1-yl)-3-oxo-2,4,7-trioxa-3$l^{4}-thiabicyclo[3.3.0]oct-8-yl]methyl benzoate

SMILES [?]:

c1ccc(cc1)C(=O)OCC2C3C(C(O2)n4ccc(=O)[nH]c4=O)OS(=O)O3

InChi [?]:

InChI=1/C16H14N2O8S/c19-11-6-7-18(16(21)17-11)14-13-12(25-27(22)26-13)10(24-14)8-23-15(20)9-4-2-1-3-5-9/h1-7,10,12-14H,8H2,(H,17,19,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,18,17,10,4,11,19,12,13,14,7,22,21,16,20,8,23,26,9,15,27,24,25/E:(2,3)(4,5)/rA:27cCCCCCCCOOCCCCCONCCCONCOOSOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s11s14;s14;s16;d17;s18;d19;s19;s16s21;d22;s13;s24;d25;s12s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄N₂O₈S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	4

ZAP Information [?]

Total:	7.36459
Area:	551.174
Solvation:	-6.41476
Coulombic:	-85.8473

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	394.357
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	-1.19
LogP (Chemaxon):	1.91

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