1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione

C26H38N6O8S — CID 21272152

IUPAC1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1cc(S(=O)(=O)CCCN2CCN(CC(O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc(OC)c1OC
InChIInChI=1S/C26H38N6O8S/c1-28-17-27-24-22(28)25(34)32(26(35)29(24)2)16-18(33)15-31-10-8-30(9-11-31)7-6-12-41(36,37)19-13-20(38-3)23(40-5)21(14-19)39-4/h13-14,17-18,33H,6-12,15-16H2,1-5H3
InChIKeyUYQWEOPOEVOWAE-UHFFFAOYSA-N
MW594.69 g/mol
LogP-0.70
Rot. Bonds12

About 1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione

1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 21272152) has the molecular formula C26H38N6O8S and a molecular weight of 594.69 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID21272152
Molecular FormulaC26H38N6O8S
Molecular Weight594.69 g/mol
Exact Mass594.25
IUPAC Name1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1cc(S(=O)(=O)CCCN2CCN(CC(O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc(OC)c1OC
InChIInChI=1S/C26H38N6O8S/c1-28-17-27-24-22(28)25(34)32(26(35)29(24)2)16-18(33)15-31-10-8-30(9-11-31)7-6-12-41(36,37)19-13-20(38-3)23(40-5)21(14-19)39-4/h13-14,17-18,33H,6-12,15-16H2,1-5H3
InChIKeyUYQWEOPOEVOWAE-UHFFFAOYSA-N
XLogP-0.70
TPSA150.36 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione (CID 21272152) is 1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione is COc1cc(S(=O)(=O)CCCN2CCN(CC(O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is UYQWEOPOEVOWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O8S/c1-28-17-27-24-22(28)25(34)32(26(35)29(24)2)16-18(33)15-31-10-8-30(9-11-31)7-6-12-41(36,37)19-13-20(38-3)23(40-5)21(14-19)39-4/h13-14,17-18,33H,6-12,15-16H2,1-5H3.
What are the key properties of 1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 594.69 g/mol, XLogP of -0.70, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[4-[3-(3,4,5-trimethoxyphenyl)sulfonylpropyl]piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 21272152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).