[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate

C82H95Br3N18O18S4 — CID 157375499

About [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate

[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 157375499) has the molecular formula C82H95Br3N18O18S4 and a molecular weight of 1988.75 g/mol. Its IUPAC name is [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate
• PubChem CID: 157375499
• Molecular Formula: C82H95Br3N18O18S4
• Molecular Weight: 1988.75 g/mol
• Exact Mass: 1984.35
• IUPAC Name: [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate
• SMILES: CC1(C)OC[C@@H](C(=O)N2CCC(CCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)CC2)O1.Cc1ccc(S(=O)(=O)OCCC2CCN(C(=O)[C@@H]3COC(C)(C)O3)CC2)cc1.Nc1ncnc2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.[H]/N=c1\ncn(CCC2CCN(C(=O)[C@@H]3COC(C)(C)O3)CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
• InChI: InChI=1S/2C25H29BrN6O5S.C20H29NO6S.C12H8BrN5O2S/c1-25(2)36-11-18(37-25)23(33)31-6-3-14(4-7-31)5-8-32-12-28-21(27)20-22(32)30-24(29-20)38-19-10-17-16(9-15(19)26)34-13-35-17;1-25(2)36-11-18(37-25)23(33)31-6-3-14(4-7-31)5-8-32-22-20(21(27)28-12-29-22)30-24(32)38-19-10-17-16(9-15(19)26)34-13-35-17;1-15-4-6-17(7-5-15)28(23,24)26-13-10-16-8-11-21(12-9-16)19(22)18-14-25-20(2,3)27-18;13-5-1-6-7(20-4-19-6)2-8(5)21-12-17-9-10(14)15-3-16-11(9)18-12/h9-10,12,14,18,27H,3-8,11,13H2,1-2H3,(H,29,30);9-10,12,14,18H,3-8,11,13H2,1-2H3,(H2,27,28,29);4-7,16,18H,8-14H2,1-3H3;1-3H,4H2,(H3,14,15,16,17,18)/b27-21-;;;/t3*18-;/m000./s1
• InChIKey: RHXIUUGKFDPDRM-NGWTZHBASA-N
• XLogP: 12.55
• TPSA: 435.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1988.75
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate?

The IUPAC name of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate (CID 157375499) is [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate is CC1(C)OC[C@@H](C(=O)N2CCC(CCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)CC2)O1.Cc1ccc(S(=O)(=O)OCCC2CCN(C(=O)[C@@H]3COC(C)(C)O3)CC2)cc1.Nc1ncnc2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.[H]/N=c1\ncn(CCC2CCN(C(=O)[C@@H]3COC(C)(C)O3)CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.

What is the InChIKey of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate?

The InChIKey is RHXIUUGKFDPDRM-NGWTZHBASA-N. The full InChI is InChI=1S/2C25H29BrN6O5S.C20H29NO6S.C12H8BrN5O2S/c1-25(2)36-11-18(37-25)23(33)31-6-3-14(4-7-31)5-8-32-12-28-21(27)20-22(32)30-24(29-20)38-19-10-17-16(9-15(19)26)34-13-35-17;1-25(2)36-11-18(37-25)23(33)31-6-3-14(4-7-31)5-8-32-22-20(21(27)28-12-29-22)30-24(32)38-19-10-17-16(9-15(19)26)34-13-35-17;1-15-4-6-17(7-5-15)28(23,24)26-13-10-16-8-11-21(12-9-16)19(22)18-14-25-20(2,3)27-18;13-5-1-6-7(20-4-19-6)2-8(5)21-12-17-9-10(14)15-3-16-11(9)18-12/h9-10,12,14,18,27H,3-8,11,13H2,1-2H3,(H,29,30);9-10,12,14,18H,3-8,11,13H2,1-2H3,(H2,27,28,29);4-7,16,18H,8-14H2,1-3H3;1-3H,4H2,(H3,14,15,16,17,18)/b27-21-;;;/t3*18-;/m000./s1.

What are the key properties of [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate?

[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 1988.75 g/mol, XLogP of 12.55, 20 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;2-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 157375499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).