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Chemical ID: 6914502
Chemical ID:
6914502
Name [?]:
3-hydroxy-5-(hydroxy-phosphonooxy-phosphoryl)oxy-3-methyl-pentanoic acid
SMILES [?]:
CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O
InChi [?]:
InChI=1/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,3,4,14,15,2,16,17,18,11,12,13,7,8,5,9,10,6/E:(7,8)(10,11,12)(13,14)/rA:18cCCCCOPOOOPOOOCCOOO/rB:s1;s2;s3;s4;s5;d6;s6;s6;s9;d10;s10;s10;s2;s14;d15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H14O10P2 |
All Atoms: | 32 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 4.37904 |
Area: | 455.54 |
Solvation: | -7.00947 |
Coulombic: | -128.38 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 308.117 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 10 |
XLogP: | -3.31 |
LogP (Chemaxon): | -2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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