Showing Metabocard for 8-oxo-dGTP (BASm0006331)
| Common Name | 8-oxo-dgtp |
|---|---|
| Description | true |
| Structure | |
| Molecular Formula | C10H16N5O14P3 |
| Average Mass | 523.18040 |
| Monoisotopic Mass | 522.99066 |
| IUPAC Name | ({[({[(3S)-5-(2-amino-6,8-dioxo-6,7,8,9-tetrahydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid |
| Traditional Name | ({[(3s)-5-(2-amino-6,8-dioxo-3,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid |
| CAS Registry Number | 139307-94-1 |
| SMILES | Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 |
| InChI Identifier | InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4?,5?/m0/s1 |
| InChI Key | BUZOGVVQWCXXDP-KLFYCJEISA-N |
| CHEBI ID | CHEBI:77896 |
| HMDB ID | HMDB0011615 |
| State | Solid |
| Water Solubility | 1.03e+01 g/l |
| logP | -0.38 |
| logS | -1.71 |
| pKa (Strongest Acidic) | 0.99 |
| pKa (Strongest Basic) | 2.59 |
| Hydrogen Acceptor Count | 14 |
| Hydrogen Donor Count | 8 |
| Polar Surface Area | 289.1 Ų |
| Rotatable Bond Count | 8 |
| Physiological Charge | -3 |
| Formal Charge | 0 |
| Refractivity | 105.31 m³·mol⁻¹ |
| Polarizability | 39.75 |