(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

C120H136Br4N24O16S4Si2 — CID 157353670

About (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 157353670) has the molecular formula C120H136Br4N24O16S4Si2 and a molecular weight of 2674.62 g/mol. Its IUPAC name is (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 157353670
• Molecular Formula: C120H136Br4N24O16S4Si2
• Molecular Weight: 2674.62 g/mol
• Exact Mass: 2668.57
• IUPAC Name: (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
• SMILES: C[C@@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.[H]/N=c1\ncn(CCC2CCN(C(=O)[C@@H](C)O)CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.[H]/N=c1\ncn(CCC2CCN(C(=O)[C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
• InChI: InChI=1S/2C38H43BrN6O4SSi.2C22H25BrN6O4S/c1-25(49-51(38(2,3)4,27-11-7-5-8-12-27)28-13-9-6-10-14-28)36(46)44-18-15-26(16-19-44)17-20-45-23-41-34(40)33-35(45)43-37(42-33)50-32-22-31-30(21-29(32)39)47-24-48-31;1-25(49-51(38(2,3)4,27-11-7-5-8-12-27)28-13-9-6-10-14-28)36(46)44-18-15-26(16-19-44)17-20-45-35-33(34(40)41-23-42-35)43-37(45)50-32-22-31-30(21-29(32)39)47-24-48-31;1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-10-25-19(24)18-20(29)27-22(26-18)34-17-9-16-15(8-14(17)23)32-11-33-16;1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h5-14,21-23,25-26,40H,15-20,24H2,1-4H3,(H,42,43);5-14,21-23,25-26H,15-20,24H2,1-4H3,(H2,40,41,42);8-10,12-13,24,30H,2-7,11H2,1H3,(H,26,27);8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26)/b40-34-;;24-19-;/t2*25-;2*12-/m1111/s1
• InChIKey: BXNDBPHHELIVAV-YQYUHSTASA-N
• XLogP: 19.07
• TPSA: 493.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 32
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2674.62
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 157353670) is (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.[H]/N=c1\ncn(CCC2CCN(C(=O)[C@@H](C)O)CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.[H]/N=c1\ncn(CCC2CCN(C(=O)[C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.

What is the InChIKey of (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is BXNDBPHHELIVAV-YQYUHSTASA-N. The full InChI is InChI=1S/2C38H43BrN6O4SSi.2C22H25BrN6O4S/c1-25(49-51(38(2,3)4,27-11-7-5-8-12-27)28-13-9-6-10-14-28)36(46)44-18-15-26(16-19-44)17-20-45-23-41-34(40)33-35(45)43-37(42-33)50-32-22-31-30(21-29(32)39)47-24-48-31;1-25(49-51(38(2,3)4,27-11-7-5-8-12-27)28-13-9-6-10-14-28)36(46)44-18-15-26(16-19-44)17-20-45-35-33(34(40)41-23-42-35)43-37(45)50-32-22-31-30(21-29(32)39)47-24-48-31;1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-10-25-19(24)18-20(29)27-22(26-18)34-17-9-16-15(8-14(17)23)32-11-33-16;1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h5-14,21-23,25-26,40H,15-20,24H2,1-4H3,(H,42,43);5-14,21-23,25-26H,15-20,24H2,1-4H3,(H2,40,41,42);8-10,12-13,24,30H,2-7,11H2,1H3,(H,26,27);8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26)/b40-34-;;24-19-;/t2*25-;2*12-/m1111/s1.

What are the key properties of (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 2674.62 g/mol, XLogP of 19.07, 32 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 157353670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).