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Chemical ID: 6638259

c1ccc(cc1)c2c(nc(nc2SCC(=O)O)SCC(=O)O)SCC(=O)O

Chemical ID:

6638259

Name [?]:

2-[2,6-bis(carboxymethylsulfanyl)-5-phenyl-pyrimidin-4-yl]sulfanylacetic acid

SMILES [?]:

c1ccc(cc1)c2c(nc(nc2SCC(=O)O)SCC(=O)O)SCC(=O)O

InChi [?]:

InChI=1/C16H14N2O6S3/c19-10(20)6-25-14-13(9-4-2-1-3-5-9)15(26-7-11(21)22)18-16(17-14)27-8-12(23)24/h1-5H,6-8H2,(H,19,20)(H,21,22)(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,14,24,19,4,15,25,20,7,12,8,10,11,9,16,17,26,27,21,22,13,23,18/E:(2,3)(4,5)(6,7)(10,11)(14,15)(17,18)(19,20,21,22)(23,24)(25,26)/gE:(1,2)/rA:27nCCCCCCCCNCNCSCCOOSCCOOSCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s12;s13;s14;d15;s15;s10;s18;s19;d20;s20;s8;s23;s24;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄N₂O₆S₃
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4784
Area:	632.436
Solvation:	-5.33254
Coulombic:	-91.1703

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	426.49
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	1.51
LogP (Chemaxon):	3.15

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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