tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C29H36BrN7O5S — CID 68519831

About tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 68519831) has the molecular formula C29H36BrN7O5S and a molecular weight of 674.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 68519831
• Molecular Formula: C29H36BrN7O5S
• Molecular Weight: 674.62 g/mol
• Exact Mass: 673.17
• IUPAC Name: tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCn2c(SC3=COC(c4ccccc4Br)O3)nc3c(N)ncnc32)CC1
• InChI: InChI=1S/C29H36BrN7O5S/c1-17(34-28(39)42-29(2,3)4)25(38)36-12-9-18(10-13-36)11-14-37-24-22(23(31)32-16-33-24)35-27(37)43-21-15-40-26(41-21)19-7-5-6-8-20(19)30/h5-8,15-18,26H,9-14H2,1-4H3,(H,34,39)(H2,31,32,33)/t17-,26?/m0/s1
• InChIKey: PWRGAIGSHJXEEI-WFFHQLTOSA-N
• XLogP: 5.35
• TPSA: 146.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 68519831) is tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCn2c(SC3=COC(c4ccccc4Br)O3)nc3c(N)ncnc32)CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is PWRGAIGSHJXEEI-WFFHQLTOSA-N. The full InChI is InChI=1S/C29H36BrN7O5S/c1-17(34-28(39)42-29(2,3)4)25(38)36-12-9-18(10-13-36)11-14-37-24-22(23(31)32-16-33-24)35-27(37)43-21-15-40-26(41-21)19-7-5-6-8-20(19)30/h5-8,15-18,26H,9-14H2,1-4H3,(H,34,39)(H2,31,32,33)/t17-,26?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 674.62 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[4-[2-[6-amino-8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 68519831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).