Chemical ID: 3967034

C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
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

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Descriptor Annotations

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