Adenosine-5'-Monophosphate Glucopyranosyl-Monophosphate Ester
PubChem CID: 16500
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| Compound Synonyms | ADP-glucose, 2140-58-1, Adenosine diphosphoglucose, adenosine diphosphate glucose, ADPG, ADP alpha-D-glucoside, ADENOSINE-5'-DIPHOSPHATE-GLUCOSE, Adenosine pyrophosphateglucose, Adenosine 5'-diphosphoglucose, Adenosine diphosphate D-glucose, CHEBI:15751, ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate, ADP-D-glucose, ADP-alpha-D-glucose, ADPglucose, ADQ, ADP Glucose, Adenosine pyrophosphate-glucose, CHEMBL227552, SCHEMBL8176294, DTXSID101318219, DB01774, Adenosine 5'-pyrophosphate glucosyl ester, PD060258, NS00015209, C00498, Adenosine 5'-pyrophosphate mono-D-glucosyl ester, Adenosine 5'-pyrophosphate a-delta-glucosyl ester, Adenosine 5'-pyrophosphate alpha-D-glucosyl ester, Adenosine 5'-pyrophosphate mono-delta-glucosyl ester, Adenosine 5'-pyrophosphate alpha-delta-glucosyl ester, Q27098215, Adenosine 5'-(trihydrogen diphosphate) glucopyranosyl ester, Adenosine 5'-(trihydrogen pyrophosphate) mono-D-glucosyl ester, Adenosine 5'-(trihydrogen pyrophosphate) mono-delta-glucosyl ester, adenosine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate], Adenosine 5'-(trihydrogen diphosphate) P'-alpha-delta-glucopyranosyl ester, Adenosine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name), [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phosphinic acid, {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid |
|---|---|
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -6.2 |
| Is Pains | False |
| Molecular Formula | C16H25N5O15P2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFPZSXYXPSUOPY-ROYWQJLOSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Adenosine-5'-Monophosphate Glucopyranosyl-Monophosphate Ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 589.082 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 589.082 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 589.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.837104042105262 |
| Inchi | InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 |
| Smiles | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients