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Chemical ID: 7292890

CCCC(=O)OCC(=O)c1c(n(c(=O)n(c1=O)CC(=O)OC)Cc2ccccc2)N

Chemical ID:

7292890

Name [?]:

[2-[6-amino-1-benzyl-3-(methoxycarbonylmethyl)-2,4-dioxo-pyrimidin-5-yl]-2-oxo-ethyl] butanoate

SMILES [?]:

CCCC(=O)OCC(=O)c1c(n(c(=O)n(c1=O)CC(=O)OC)Cc2ccccc2)N

InChi [?]:

InChI=1/C20H23N3O7/c1-3-7-15(25)30-12-14(24)17-18(21)22(10-13-8-5-4-6-9-13)20(28)23(19(17)27)11-16(26)29-2/h4-6,8-9H,3,7,10-12,21H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,2,27,26,28,3,25,29,23,18,7,24,8,4,19,10,11,16,13,30,12,15,9,5,20,17,14,21,6/E:(5,6)(8,9)/rA:30nCCCCOOCCOCCNCONCOCCOOCCCCCCCCN/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;d10;s11;s12;d13;s13;s10s15;d16;s15;s18;d19;s19;s21;s12;s23;s24;d25;s26;d27;d24s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₃O₇
All Atoms:	53
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7258
Area:	638.082
Solvation:	-5.22626
Coulombic:	-95.4242

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	417.413
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	1.21
LogP (Chemaxon):	1.31

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