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Chemical ID: 3965678
Chemical ID:
3965678
Name [?]:
3-[5-(amidino-methyl-amino)-3-amino-pentanoyl]amino-6-(4-amino-2-oxo-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILES [?]:
CN(CCC(CC(=O)NC1C=CC(OC1C(=O)O)n2ccc(nc2=O)N)N)C(=N)N
InChi [?]:
InChI=1/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)
InChi Info:
AuxInfo=1/1/N:1,11,12,4,21,3,20,6,5,10,22,7,13,15,16,28,24,27,26,29,30,9,23,2,19,8,17,18,25,14/E:(20,21)(27,28)/rA:30cCNCCCCCONCCCCOCCOONCCCNCONNCNN/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;s13;s10s14;s15;d16;s16;s13;s19;d20;s21;d22;s19s23;d24;s22;s5;s2;w28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H26N8O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.2948 |
Area: | 654.155 |
Solvation: | -7.05908 |
Coulombic: | -141.953 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 422.439 |
H-Bond Donors: | 9 |
H-Bond Acceptors: | 11 |
XLogP: | -1.37 |
LogP (Chemaxon): | -6.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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