[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride

C29H37BrClN7O7S — CID 70980763

IUPAC[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride
SMILESCC(OC(=O)OCCN1CCOCC1)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.Cl
InChIInChI=1S/C29H36BrN7O7S.ClH/c1-18(44-29(39)41-13-10-35-8-11-40-12-9-35)27(38)36-5-2-19(3-6-36)4-7-37-26-24(25(31)32-16-33-26)34-28(37)45-23-15-22-21(14-20(23)30)42-17-43-22;/h14-16,18-19H,2-13,17H2,1H3,(H2,31,32,33);1H
InChIKeyFOHBXQZOBJJZDO-UHFFFAOYSA-N
MW743.08 g/mol
LogP3.98
Rot. Bonds10

About [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride

[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride (PubChem CID 70980763) has the molecular formula C29H37BrClN7O7S and a molecular weight of 743.08 g/mol. Its IUPAC name is [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride.

Molecular Properties

Compound Name[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride
PubChem CID70980763
Molecular FormulaC29H37BrClN7O7S
Molecular Weight743.08 g/mol
Exact Mass741.13
IUPAC Name[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride
SMILESCC(OC(=O)OCCN1CCOCC1)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.Cl
InChIInChI=1S/C29H36BrN7O7S.ClH/c1-18(44-29(39)41-13-10-35-8-11-40-12-9-35)27(38)36-5-2-19(3-6-36)4-7-37-26-24(25(31)32-16-33-26)34-28(37)45-23-15-22-21(14-20(23)30)42-17-43-22;/h14-16,18-19H,2-13,17H2,1H3,(H2,31,32,33);1H
InChIKeyFOHBXQZOBJJZDO-UHFFFAOYSA-N
XLogP3.98
TPSA156.39 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.08
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride?
The IUPAC name of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride (CID 70980763) is [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride.
What is the SMILES notation for [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride?
The canonical SMILES for [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride is CC(OC(=O)OCCN1CCOCC1)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.Cl.
What is the InChIKey of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride?
The InChIKey is FOHBXQZOBJJZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN7O7S.ClH/c1-18(44-29(39)41-13-10-35-8-11-40-12-9-35)27(38)36-5-2-19(3-6-36)4-7-37-26-24(25(31)32-16-33-26)34-28(37)45-23-15-22-21(14-20(23)30)42-17-43-22;/h14-16,18-19H,2-13,17H2,1H3,(H2,31,32,33);1H.
What are the key properties of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride?
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride has a molecular weight of 743.08 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride is sourced from PubChem (CID 70980763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).