bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride

C40H54Cl4N12O9 — CID 3052977

About bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride

bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride (PubChem CID 3052977) has the molecular formula C40H54Cl4N12O9 and a molecular weight of 988.76 g/mol. Its IUPAC name is bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride.

Molecular Properties

• Compound Name: bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride
• PubChem CID: 3052977
• Molecular Formula: C40H54Cl4N12O9
• Molecular Weight: 988.76 g/mol
• Exact Mass: 986.29
• IUPAC Name: bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride
• SMILES: Cl.Cl.Cl.Cl.O.OCC(O)Cn1cnc2cnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21.OCC(O)Cn1cnc2cnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21
• InChI: InChI=1S/2C20H24N6O4.4ClH.H2O/c2*27-11-15(28)10-26-12-22-16-8-21-20(23-19(16)26)25-5-3-24(4-6-25)9-14-1-2-17-18(7-14)30-13-29-17;;;;;/h2*1-2,7-8,12,15,27-28H,3-6,9-11,13H2;4*1H;1H2
• InChIKey: CKNMVCOXJOYTTD-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 249.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.76
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride?

The IUPAC name of bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride (CID 3052977) is bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride.

What is the SMILES notation for bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride?

The canonical SMILES for bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride is Cl.Cl.Cl.Cl.O.OCC(O)Cn1cnc2cnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21.OCC(O)Cn1cnc2cnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21.

What is the InChIKey of bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride?

The InChIKey is CKNMVCOXJOYTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N6O4.4ClH.H2O/c2*27-11-15(28)10-26-12-22-16-8-21-20(23-19(16)26)25-5-3-24(4-6-25)9-14-1-2-17-18(7-14)30-13-29-17;;;;;/h2*1-2,7-8,12,15,27-28H,3-6,9-11,13H2;4*1H;1H2.

What are the key properties of bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride?

bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride has a molecular weight of 988.76 g/mol, XLogP of 1.32, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol);hydrate;tetrahydrochloride is sourced from PubChem (CID 3052977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).