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Chemical ID: 4555080

CC1(OC2C(OC(C2O1)n3ccc(=O)[nH]c3=O)COC(=O)C4CCCN4C(=O)OCc5ccccc5)C

Chemical ID:

4555080

Name [?]:

[4-(2,4-dioxopyrimidin-1-yl)-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]oct-2-yl]methyl benzyl pyrrolidine-1,2-dicarboxylate

SMILES [?]:

CC1(OC2C(OC(C2O1)n3ccc(=O)[nH]c3=O)COC(=O)C4CCCN4C(=O)OCc5ccccc5)C

InChi [?]:

InChI=1/C25H29N3O9/c1-25(2)36-19-17(35-21(20(19)37-25)28-12-10-18(29)26-23(28)31)14-33-22(30)16-9-6-11-27(16)24(32)34-13-15-7-4-3-5-8-15/h3-5,7-8,10,12,16-17,19-21H,6,9,11,13-14H2,1-2H3,(H,26,29,31)

InChi Info:

AuxInfo=1/1/N:1,37,34,33,35,24,32,36,23,12,25,11,30,18,31,22,5,13,4,8,7,20,16,27,2,15,26,10,14,21,17,28,19,29,6,3,9/E:(1,2)(4,5)(7,8)/rA:37cCCOCCOCCONCCCONCOCOCOCCCCNCOOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s4s7;s2s8;s7;s10;d11;s12;d13;s13;s10s15;d16;s5;s18;s19;d20;s20;s22;s23;s24;s22s25;s26;d27;s27;s29;s30;s31;d32;s33;d34;d31s35;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₃O₉
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	5

ZAP Information [?]

Total:	10.8901
Area:	755.074
Solvation:	-7.98675
Coulombic:	-111.962

Bond Count [?]

All:	41
Single:	33
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	515.513
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	1.41
LogP (Chemaxon):	2.48

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value