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Adenine
Alanine
Benzene
Cytosine
Glycine
Guanine
Isoleucine
Proline
Thymine
764 -OEChem-11301109262D 16 17 0 0 0 0 0 0 0999 V2000 4.2690 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 0.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 764 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 225 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 1 > <PUBCHEM_CACTVS_HBOND_DONOR> 3 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 0 > <PUBCHEM_CACTVS_SUBSKEYS> AAADcYBjoAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQAAAACAgBlgQFsBbJkACoAQdxdACAgC2XEKABUYGoVECASAhASCAUAIAIAAJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 2-amino-3,7-dihydropurin-6-one > <PUBCHEM_IUPAC_CAS_NAME> 2-amino-3,7-dihydropurin-6-one > <PUBCHEM_IUPAC_NAME> 2-amino-3,7-dihydropurin-6-one > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> 2-azanyl-3,7-dihydropurin-6-one > <PUBCHEM_IUPAC_TRADITIONAL_NAME> 2-amino-3,7-dihydropurin-6-one > <PUBCHEM_IUPAC_INCHI> InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) > <PUBCHEM_IUPAC_INCHIKEY> UYTPUPDQBNUYGX-UHFFFAOYSA-N > <PUBCHEM_XLOGP3> -1 > <PUBCHEM_EXACT_MASS> 151.04941 > <PUBCHEM_MOLECULAR_FORMULA> C5H5N5O > <PUBCHEM_MOLECULAR_WEIGHT> 151.1261 > <PUBCHEM_OPENEYE_CAN_SMILES> C1=NC2=C(N1)C(=O)N=C(N2)N > <PUBCHEM_OPENEYE_ISO_SMILES> C1=NC2=C(N1)C(=O)N=C(N2)N > <PUBCHEM_CACTVS_TPSA> 96.2 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 151.04941 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 26 > <PUBCHEM_COORDINATE_TYPE> 1 5 255 > <PUBCHEM_BONDANNOTATIONS> 2 10 8 2 8 8 3 11 8 3 7 8 4 11 8 4 8 8 5 10 8 5 9 8 7 8 8 7 9 8 $$$$
Author: Jaroslav Oľha
Source code
PubChem