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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate

C91H98N28O22S3-2 — CID 161248532

IUPACN-(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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
SMILESCCCn1c(=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(CC)c1=O.CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CC)c1=O.Cn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)[O-])cc3)n2C)n(C)c1=O.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIInChI=1S/C22H32N6O4S.C19H24N6O4.C16H18N4O5S.C14H14N4O5S.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(21)12-14(19(4-2)16(20)22)18-13(17-12)10-5-7-11(8-6-10)26(23,24)25;1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)8-4-6-9(7-5-8)24(21,22)23;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,3-4,9H2,1-2H3,(H,17,18)(H,23,24,25);4-7H,1-3H3,(H,21,22,23);2*1-4H,(H2,12,13,14,15,16)/p-2
InChIKeyVAYOQWZNUVQENA-UHFFFAOYSA-L
MW2032.16 g/mol
LogP2.35
Rot. Bonds25

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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate (PubChem CID 161248532) 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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate.

Molecular Properties

Compound NameN-(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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
PubChem CID161248532
Molecular FormulaC91H98N28O22S3-2
Molecular Weight2032.16 g/mol
Exact Mass2030.66
IUPAC NameN-(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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
SMILESCCCn1c(=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(CC)c1=O.CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CC)c1=O.Cn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)[O-])cc3)n2C)n(C)c1=O.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIInChI=1S/C22H32N6O4S.C19H24N6O4.C16H18N4O5S.C14H14N4O5S.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(21)12-14(19(4-2)16(20)22)18-13(17-12)10-5-7-11(8-6-10)26(23,24)25;1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)8-4-6-9(7-5-8)24(21,22)23;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,3-4,9H2,1-2H3,(H,17,18)(H,23,24,25);4-7H,1-3H3,(H,21,22,23);2*1-4H,(H2,12,13,14,15,16)/p-2
InChIKeyVAYOQWZNUVQENA-UHFFFAOYSA-L
XLogP2.35
TPSA682.23 Ų
H-Bond Donors9
H-Bond Acceptors41
Rotatable Bonds25
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002032.16
LogP ≤ 52.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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;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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate 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;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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate (CID 161248532) 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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-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(CC)c1=O.CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CC)c1=O.Cn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)[O-])cc3)n2C)n(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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate?
The InChIKey is VAYOQWZNUVQENA-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H32N6O4S.C19H24N6O4.C16H18N4O5S.C14H14N4O5S.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(21)12-14(19(4-2)16(20)22)18-13(17-12)10-5-7-11(8-6-10)26(23,24)25;1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)8-4-6-9(7-5-8)24(21,22)23;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,3-4,9H2,1-2H3,(H,17,18)(H,23,24,25);4-7H,1-3H3,(H,21,22,23);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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate has a molecular weight of 2032.16 g/mol, XLogP of 2.35, 25 rotatable bonds, 9 hydrogen bond donors, and 41 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-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)benzenesulfonate;4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate is sourced from PubChem (CID 161248532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).