[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
PubChem CID: 44141935
Connections displayed (default: 10).
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| Topological Polar Surface Area | 310.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C27H32N9O12P |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKPPFIYFMZSXPH-VQCMPLIFSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.397 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.956 |
| Compound Name | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 705.191 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 705.191 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 705.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2294305387755124 |
| Inchi | InChI=1S/C27H32N9O12P/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-46-49(44,45)47-7-16-20(40)21(41)26(48-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H2,28,29,30)(H,34,42,43)/t14-,15+,16-,19-,20-,21-,26-/m1/s1 |
| Smiles | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](COP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coelogyne Ovalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pholidota Articulata (Plant) Rel Props:Source_db:cmaup_ingredients