Consensus flow list

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

Structure diagram for (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

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

3

Properties

PropertyValue
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

7

Where 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)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-eabdd37ba9dbd954",
  "prefLabel": [
    {
      "@value": "(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",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(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",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=433733-92-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2′-Anhydro-1-(β-L-arabinofuranosyl)thymine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=433733-92-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "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)-",
      "@language": "en",
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  ],
  "properties": {
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        "C10H12N2O5"
      ],
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "@value": [
        "(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"
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      "attested_by": {
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  "references": [
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}

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