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

C23H32N6O3S — CID 13108891

IUPAC1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(O)CN1CCN(CCCSc3ccccc3)CC1)c(=O)n2C
InChIInChI=1S/C23H32N6O3S/c1-25-17-24-21-20(25)22(31)29(23(32)26(21)2)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3
InChIKeyFGACXCBYUROJBZ-UHFFFAOYSA-N
MW472.62 g/mol
LogP0.59
Rot. Bonds9

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

1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 13108891) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID13108891
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(O)CN1CCN(CCCSc3ccccc3)CC1)c(=O)n2C
InChIInChI=1S/C23H32N6O3S/c1-25-17-24-21-20(25)22(31)29(23(32)26(21)2)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3
InChIKeyFGACXCBYUROJBZ-UHFFFAOYSA-N
XLogP0.59
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione (CID 13108891) is 1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CC(O)CN1CCN(CCCSc3ccccc3)CC1)c(=O)n2C.
What is the InChIKey of 1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is FGACXCBYUROJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-25-17-24-21-20(25)22(31)29(23(32)26(21)2)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3.
What are the key properties of 1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 472.62 g/mol, XLogP of 0.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 13108891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).