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Chemical ID: 6754927

CCC(C)OC(=O)C1=C(NC(=O)NC1c2cc(c(c(c2)OCC)[O-])[N+](=O)[O-])C

Chemical ID:

6754927

Name [?]:

2-ethoxy-4-(6-methyl-2-oxo-5-sec-butoxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl)-6-nitro-phenolate

SMILES [?]:

CCC(C)OC(=O)C1=C(NC(=O)NC1c2cc(c(c(c2)OCC)[O-])[N+](=O)[O-])C

InChi [?]:

InChI=1/C18H23N3O7/c1-5-9(3)28-17(23)14-10(4)19-18(24)20-15(14)11-7-12(21(25)26)16(22)13(8-11)27-6-2/h7-9,15,22H,5-6H2,1-4H3,(H2,19,20,24)/p-1

InChi Info:

AuxInfo=1/1/N:1,23,4,28,2,22,16,20,3,9,15,17,19,8,14,18,6,11,10,13,25,24,7,12,26,27,21,5/E:(25,26)/CRV:21.5/rA:28cCCCCOCOCCNCONCCCCCCCOCCO-N+OO-C/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;s10;d11;s11;s8s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s22;s18;s17;d25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂N₃O_7-
All Atoms:	50
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	-41.1113
Area:	574.592
Solvation:	-55.4761
Coulombic:	-52.5656

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	392.383
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	2.5
LogP (Chemaxon):	1.21

Name Annotations

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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