Consensus flow list

2-[(acetyloxy)methyl]-4-(2-amino-6-chloro-9h-purin-9-yl)butyl Acetate

fo-a96e58f55458a177

Identity

Type
Neutral molecule
CAS
97845-60-8
EC
619-293-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-[(acetyloxy)methyl]-4-(2-amino-6-chloro-9h-purin-9-yl)butyl Acetate

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KXPSHSVVYGZKAV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)
IUPAC name chemrof:IUPAC_name 2-[(acetyloxy)methyl]-4-(2-amino-6-chloro-9h-purin-9-yl)butyl Acetate
Molecular formula chemrof:molecular_formula C14H18ClN5O4
Molecular mass chemrof:molecular_mass 355.782
Monoisotopic mass chemrof:monoisotopic_mass 355.104732
SMILES string chemrof:smiles_string CC(=O)OCC(CCn1cnc2c(Cl)nc(N)nc21)COC(C)=O

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=97845-60-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.131.954 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60436245 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/V9DM57H0B7 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.484.494E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10155164 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72434274 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a4a7694e-bc06-4e93-aba9-0f300be133fc Environmental → Air → Aircraft cruise height EF 3.1 kg 2
67cd1127-73a0-4bf2-a34e-e6ebdb97fed0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
05d148a7-2178-4ff6-8627-6ef2ae44f9ab Environmental → Air → Indoor EF 3.1 kg 2
244b43f0-d105-4cea-aca0-2f448ca77c40 Environmental → Air → Long-term EF 3.1 kg 0
6b7204db-bea4-43c2-84f0-fa1a0b4ccf65 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
401c017d-9037-41f9-9f39-a7b6611f7e02 Environmental → Air → Unknown EF 3.1 kg 2
eac32021-14ab-4723-a0c1-cb189d710707 Environmental → Ground → Agricultural EF 3.1 kg 2
19a2e750-afac-4be1-9646-82a46cac48db Environmental → Ground → Non-agricultural EF 3.1 kg 2
a5e2c963-363e-425e-9a01-0c9f26ed1471 Environmental → Ground → Unknown EF 3.1 kg 2
dc090fab-550d-492c-9ae9-945782e9bf32 Environmental → Water → Long-term EF 3.1 kg 0
75cd996e-de54-4e17-af58-6a869300d4ca Environmental → Water → Ocean EF 3.1 kg 2
3515b1dc-b238-4c76-b317-09fb1549cb84 Environmental → Water → Surface water EF 3.1 kg 2
4b3d99d3-86ca-49d0-b84a-c72c6de6e026 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 
{
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  "altLabel": [
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    {
      "@value": "1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-diacetate",
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    {
      "@value": "2-Amino-6-chloro-9-(4-acetoxy-3-acetoxymethylbutyl)purine",
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