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Chemical ID: 3969085
Chemical ID:
3969085
Name [?]:
5-acetamido-4-guanidino-6-(1,2,3-trihydroxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic acid
SMILES [?]:
CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N=C(N)N
InChi [?]:
InChI=1/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)
InChi Info:
AuxInfo=1/1/N:1,7,13,2,6,12,8,5,11,10,17,21,22,23,4,20,14,3,15,16,18,19,9/E:(13,14)(21,22)/rA:23cCCONCCCCOCCCCOOOCOONCNN/rB:s1;d2;s2;s4;s5;s6;d7;s8;s5s9;s10;s11;s12;s13;s12;s11;s8;d17;s17;s6;d20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H20N4O7 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 5.63249 |
Area: | 528.301 |
Solvation: | -7.57504 |
Coulombic: | -143.801 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 332.31 |
H-Bond Donors: | 9 |
H-Bond Acceptors: | 11 |
XLogP: | -3.01 |
LogP (Chemaxon): | -5.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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