CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)C#CCC4CCC(CC4)C(=O)OC)N)O)O
CAS: 250386-15-3
Name: methyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
SMILES: CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)C#CCC4CCC(CC4)C(=O)OC)N)O)O

Molecular Processing

Molecular formula
C23H30N6O6
Molecular weight
486.53
Exact mass
486.2227
XLogP
-0.12
TPSA
174.71
H-bond donors
4
H-bond acceptors
10
Rotatable bonds
5
Heavy atoms
35
Rings
4
Aromatic rings
2
Saturated rings
2
Aliphatic rings
2
Stereo centers
4
Undefined stereo
4
Formal charge
0
Heteroatoms
12
Covalent units
1
Fraction Csp3
0.609
Molar refractivity
123.3

Supplementary Information

InChIKey: FLEVIENZILQUKB-DMJMAAGCSA-N
Synonyme
Apadenoson250386-15-3StedivazeATL 146eDWH 146eDWH-146eBMS068645Apadenoson [USAN:INN]UNII-BTS1Y6777MBMS-068645BTS1Y6777MBMS 068645CHEMBL1950649ATL-146eApadenoson (USAN)Apadenoson [USAN]methyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylatemethyl trans-4-(3-(6-amino-9-(N-ethyl-b-D-ribofuranosyluronamide)-9H-purin-2-yl)prop-2-ynyl)cyclohexanecarboxylateMethyl trans-4-(3-(6-amino-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-9H-purin-2-yl)prop-2-yn-1-yl)cyclohexane-1-carboxylateATL146eBMS 068645; DWH 146eAPADENOSON [INN]APADENOSON [WHO-DD]GTPL3290orb1701188SCHEMBL1002620SCHEMBL29369998SCHEMBL29379112FLEVIENZILQUKB-DMJMAAGCSA-NBDBM50364063
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