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Chemical ID: 7238670
Chemical ID:
7238670
Name [?]:
3-[5-[(amino-azaniumylidene-methyl)-methyl-amino]-3-azaniumyl-pentanoyl]amino-6-(4-amino-2-oxo-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylate
SMILES [?]:
CN(CCC(CC(=O)NC1C=CC(OC1C(=O)[O-])n2ccc(nc2=O)N)[NH3+])C(=[NH2+])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)/p+1
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:30cCNCCCCCONCCCCOCCOO-NCCCNCONN+CN+N/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;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27N8O5+ |
All Atoms: | 57 |
Heavy Atoms: | 30 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -94.9057 |
Area: | 656.87 |
Solvation: | -111.327 |
Coulombic: | -59.7938 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 10 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | -2.71 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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