Showing Metabocard for 1-(5-phospho-beta-D-ribosyl)-ATP (BASm0005205)
| Common Name | 1-(5-phospho-beta-d-ribosyl)-atp |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C15H25N5O20P4 |
| Average Mass | 719.27550 |
| Monoisotopic Mass | 719.00433 |
| IUPAC Name | {[(2R,3S,4R,5R)-5-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-1-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid |
| Traditional Name | [(2r,3s,4r,5r)-5-{9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl]-6-iminopurin-1-yl}-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid |
| CAS Registry Number | Not Available |
| SMILES | N=c1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O |
| InChI Identifier | InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 |
| InChI Key | RKNHJBVBFHDXGR-KEOHHSTQSA-N |
| CHEBI ID | CHEBI:73183 |
| State | Not Available |
| Water Solubility | 9.92 g/l |
| logP | -0.35 |
| logS | -1.86 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 20 |
| Hydrogen Donor Count | 11 |
| Polar Surface Area | 383.23 Ų |
| Rotatable Bond Count | 12 |
| Physiological Charge | Not Available |
| Formal Charge | 0 |
| Refractivity | 144.29 m³·mol⁻¹ |
| Polarizability | 56.94 |