Chemical ID: 3965678

CN(CCC(CC(=O)NC1C=CC(OC1C(=O)O)n2ccc(nc2=O)N)N)C(=N)N
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

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Descriptor Annotations

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