Glycoside
GD038487
Name:
(2~{s})-4-[2-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[2-[(2~{r},3~{r},4~{r},5~{r})-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-[bis(oxidanyl)phosphanyloxymethyl]-4-oxidanyl-oxolan-3-yl]oxyethyl]amino]-2-azanyl-butanoic acidFormula:
C26H39O12N10PSmiles:
Nc1ccn([C@@H]2O[C@H](COP(O)O)[C@H](O)[C@H]2OCCN(CC[C@@H](N)C(=O)O)CC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)c(=O)n1Aglycone:
CCN(CCO)CCC(N)C(=O)O.COP(O)O.Nc1cc[nH]c(=O)n1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.62 |
| AlogP: | -3.77 | Num_rotatable_bonds: | 16 |
| MolWt: | 714.63 | Num_heavy_atoms: | 49 |
| TPSA: | 335.16 | NumAromaticRings: | 3 |
Unique Aglycone
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD00115
Formula: C4H5ON3
Smiles:
Nc1cc[nH]c(=O)n1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 111.1 | Num_heavy_atoms: | 8 |
| TPSA: | 71.77 | NumAromaticRings: | 1 |
AD24032
Formula: C8H18O3N2
Smiles:
CCN(CCO)CCC(N)C(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.88 |
| AlogP: | -0.9 | Num_rotatable_bonds: | 7 |
| MolWt: | 190.24 | Num_heavy_atoms: | 13 |
| TPSA: | 86.79 | NumAromaticRings: | 0 |
AD24033
Formula: CH5O3P
Smiles:
COP(O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 1 |
| MolWt: | 96.02 | Num_heavy_atoms: | 5 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
