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Chemical ID: 3967034
Chemical ID:
3967034
Name [?]:
(2,4-dihydroxy-3,5,6-triphosphonooxy-cyclohexoxy)phosphonic acid
SMILES [?]:
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
InChi [?]:
InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,2,6,4,5,28,22,25,26,27,9,10,11,19,20,21,14,15,16,23,7,17,12,24,8,18,13/E:(1,2)(4,5)(7,8)(9,10,11)(12,13,14,15,16,17)(18,19,20)(22,23)(26,27)/gE:(2,3)/rA:28cCCCCCCOPOOOOPOOOOPOOOOOPOOOO/rB:s1;s2;s3;s4;s1s5;s6;s7;d8;s8;s8;s5;s12;d13;s13;s13;s4;s17;d18;s18;s18;s3;s2;s23;d24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H16O18P4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 3.69632 |
Area: | 570.021 |
Solvation: | -10.5542 |
Coulombic: | -240.081 |
Bond Count [?]
All: | 28 |
Single: | 24 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 500.075 |
H-Bond Donors: | 10 |
H-Bond Acceptors: | 18 |
XLogP: | -8.95 |
LogP (Chemaxon): | -5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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