N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

C90H113N28O19S2- — CID 162181083

IUPACN-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21.CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N(C)CCN(C)C)cc3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2n(CCC)c1=O.CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CC)c1=O.CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIInChI=1S/C22H32N6O4S.C19H24N6O4.C17H20N4O5S.C15H16N4O2.C10H14N4O2.C7H8N4O2/c1-6-12-27-20-18(21(29)28(13-7-2)22(27)30)23-19(24-20)16-8-10-17(11-9-16)33(31,32)26(5)15-14-25(3)4;1-3-24-17-15(18(27)25(4-2)19(24)28)22-16(23-17)12-5-7-13(8-6-12)29-11-14(26)21-10-9-20;1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26;1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10;1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16;1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h8-11H,6-7,12-15H2,1-5H3,(H,23,24);5-8H,3-4,9-11,20H2,1-2H3,(H,21,26)(H,22,23);5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26);5-9H,3-4H2,1-2H3,(H,16,17);5-6H,4H2,1-3H3,(H,11,12);3H,1-2H3,(H,9,13)/p-1
InChIKeyZPAJBAJAMAIIRH-UHFFFAOYSA-M
MW1955.20 g/mol
LogP3.51
Rot. Bonds29

About N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 162181083) has the molecular formula C90H113N28O19S2- and a molecular weight of 1955.20 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID162181083
Molecular FormulaC90H113N28O19S2-
Molecular Weight1955.20 g/mol
Exact Mass1953.82
IUPAC NameN-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21.CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N(C)CCN(C)C)cc3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2n(CCC)c1=O.CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CC)c1=O.CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIInChI=1S/C22H32N6O4S.C19H24N6O4.C17H20N4O5S.C15H16N4O2.C10H14N4O2.C7H8N4O2/c1-6-12-27-20-18(21(29)28(13-7-2)22(27)30)23-19(24-20)16-8-10-17(11-9-16)33(31,32)26(5)15-14-25(3)4;1-3-24-17-15(18(27)25(4-2)19(24)28)22-16(23-17)12-5-7-13(8-6-12)29-11-14(26)21-10-9-20;1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26;1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10;1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16;1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h8-11H,6-7,12-15H2,1-5H3,(H,23,24);5-8H,3-4,9-11,20H2,1-2H3,(H,21,26)(H,22,23);5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26);5-9H,3-4H2,1-2H3,(H,16,17);5-6H,4H2,1-3H3,(H,11,12);3H,1-2H3,(H,9,13)/p-1
InChIKeyZPAJBAJAMAIIRH-UHFFFAOYSA-M
XLogP3.51
TPSA598.25 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds29
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001955.20
LogP ≤ 53.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 162181083) is N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21.CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N(C)CCN(C)C)cc3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2n(CCC)c1=O.CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CC)c1=O.CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O.
What is the InChIKey of N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is ZPAJBAJAMAIIRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32N6O4S.C19H24N6O4.C17H20N4O5S.C15H16N4O2.C10H14N4O2.C7H8N4O2/c1-6-12-27-20-18(21(29)28(13-7-2)22(27)30)23-19(24-20)16-8-10-17(11-9-16)33(31,32)26(5)15-14-25(3)4;1-3-24-17-15(18(27)25(4-2)19(24)28)22-16(23-17)12-5-7-13(8-6-12)29-11-14(26)21-10-9-20;1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26;1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10;1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16;1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h8-11H,6-7,12-15H2,1-5H3,(H,23,24);5-8H,3-4,9-11,20H2,1-2H3,(H,21,26)(H,22,23);5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26);5-9H,3-4H2,1-2H3,(H,16,17);5-6H,4H2,1-3H3,(H,11,12);3H,1-2H3,(H,9,13)/p-1.
What are the key properties of N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 1955.20 g/mol, XLogP of 3.51, 29 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;1,7-dimethyl-3H-purine-2,6-dione;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 162181083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).