N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate

C91H98N28O22S3-2 — CID 159540673

About N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate

N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate (PubChem CID 159540673) has the molecular formula C91H98N28O22S3-2 and a molecular weight of 2032.16 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate
• PubChem CID: 159540673
• Molecular Formula: C91H98N28O22S3-2
• Molecular Weight: 2032.16 g/mol
• Exact Mass: 2030.66
• IUPAC Name: N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate
• SMILES: 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.Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2n(C)c1=O.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
• InChI: InChI=1S/C22H32N6O4S.C19H24N6O4.C17H20N4O5S.C13H12N4O5S.2C10H6N4O2/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;1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22;2*15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/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);3-6H,1-2H3,(H,14,15)(H,20,21,22);2*1-4H,(H2,12,13,14,15,16)/p-2
• InChIKey: MEDVUXQVQNAGDF-UHFFFAOYSA-L
• XLogP: 2.73
• TPSA: 693.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.16
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate?

The IUPAC name of N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate (CID 159540673) is N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate.

What is the SMILES notation for N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate?

The canonical SMILES for N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate is 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.Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2n(C)c1=O.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1.

What is the InChIKey of N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate?

The InChIKey is MEDVUXQVQNAGDF-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H32N6O4S.C19H24N6O4.C17H20N4O5S.C13H12N4O5S.2C10H6N4O2/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;1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22;2*15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/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);3-6H,1-2H3,(H,14,15)(H,20,21,22);2*1-4H,(H2,12,13,14,15,16)/p-2.

What are the key properties of N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate?

N-(2-aminoethyl)-2-[4-(1,3-diethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetamide;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate has a molecular weight of 2032.16 g/mol, XLogP of 2.73, 26 rotatable bonds, 10 hydrogen bond donors, and 40 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;bis(1H-benzo[g]pteridine-2,4-dione);N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonate is sourced from PubChem (CID 159540673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).