(2s,3s,3ar,9as)-3-hydroxy-2-(hydroxymethyl)-7-methyl-2,3,3a,9a-tertryhydro-6h-furo[2’,3’:4,5][1,3]oxazolo [3,2-a]pyrimidin-6-one
fo-eabdd37ba9dbd954
Identity
- Type
- NeutralMolecule
- CAS
- 433733-92-7
- EC
- 700-330-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
3- (2S,3S,3aR,9aS)-2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-6H-furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one
- 2,2′-Anhydro-1-(β-L-arabinofuranosyl)thymine
- 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-, (2S,3S,3aR,9aS)-
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | WLLOAUCNUMYOQI-LKHWLPBLSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/h2,5-7,9,13-14H,3H2,1H3/t5-,6-,7+,9-/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | Cc1cn2c(nc1=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]12 |
| IUPAC name chemrof:IUPAC_name | (2S,3S,3aR,9aS)-2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-7-methyl-6H-furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one |
| Molecular formula chemrof:molecular_formula | C10H12N2O5 |
| Molecular mass chemrof:molecular_mass | 240.215 |
| Monoisotopic mass chemrof:monoisotopic_mass | 240.074621 |
| SMILES string chemrof:smiles_string | Cc1cn2c(nc1=O)OC1C(O)C(CO)OC12 |
Known URLs
7Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=433733-92-7 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.110.289 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.130.834 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID801045081 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.812.698K | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5276646 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=231712 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 0c3e8350-ee53-4284-abee-df915b469149 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 9a3c7f27-69ee-4c6a-baf5-e3cb2ea08654 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| d4beb177-30f0-4f87-8041-5a26b288ea8b | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 17cb4af0-4e70-4284-a381-129d32c4c208 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| d9234075-e9d7-4ddc-925e-76039eaac8b3 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 9546271d-8e29-48cb-befb-00bbd51e2885 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 1e608f2d-293d-4620-978c-b285aba77a4e | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| dfaf506d-7486-4713-9ba2-5d1677f15c1a | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| a2b35016-9ac1-4462-8432-c8aa829ddb8d | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 3980ac09-739d-4c3d-8f15-c3139e0706b0 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| a992393e-f64c-45b1-9553-d23f824dffd6 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 901a6dea-43c6-45c1-bca5-e463ebce9c9a | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 27a07302-2c14-45a1-8456-38b51306c400 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
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