Acrasin
PubChem CID: 274
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| Compound Synonyms | Acrasin, NSC94017, 24493-93-4, 6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol, 6-(6-Amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide, Cyclic 9 beta-D-arabinosyladenine 3',5'-monophosphate, Adenosine-3',5'-cyclic phosphate, NSC-94017, Probes1_000341, Probes2_000489, CHEMBL9871, SCHEMBL35371, DTXSID90859044, IVOMOUWHDPKRLL-UHFFFAOYSA-N, Adenosine,5'-(hydrogen phosphate), BCP19737, NSC127975, AKOS015961067, NSC-127975, AC-12821, NCI60_042098, SY066620, NS00013344, BRD-A41840684-001-01-8, Adenosine 3',5'-cyclophosphate, Cyclic 3',5'-monophosphate adenosine, cAMP, Adenosine 3 inverted exclamation mark ,5 inverted exclamation mark -Cyclic Monophosphate, 85187-54-8, 86594-34-5 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P0DTD1 |
| Iupac Name | 6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C10H12N5O6P |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVOMOUWHDPKRLL-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.875 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.86 |
| Compound Name | Acrasin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 329.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.053 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 329.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.25302307272727315 |
| Inchi | InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) |
| Smiles | C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients