octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine

C100H150N46O32 — CID 76959346

IUPACoctakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine
SMILESC1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/8C9H10N4O4.7C4H10N2/c8*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;7*1-2-6-4-3-5-1/h8*4H,3H2,1-2H3,(H,14,15);7*5-6H,1-4H2
InChIKeyIUKJNIOSXCPLLP-UHFFFAOYSA-N
MW2508.59 g/mol
LogP-17.60
Rot. Bonds16

About octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine

octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine (PubChem CID 76959346) has the molecular formula C100H150N46O32 and a molecular weight of 2508.59 g/mol. Its IUPAC name is octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine.

Molecular Properties

Compound Nameoctakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine
PubChem CID76959346
Molecular FormulaC100H150N46O32
Molecular Weight2508.59 g/mol
Exact Mass2507.15
IUPAC Nameoctakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine
SMILESC1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/8C9H10N4O4.7C4H10N2/c8*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;7*1-2-6-4-3-5-1/h8*4H,3H2,1-2H3,(H,14,15);7*5-6H,1-4H2
InChIKeyIUKJNIOSXCPLLP-UHFFFAOYSA-N
XLogP-17.60
TPSA961.38 Ų
H-Bond Donors22
H-Bond Acceptors70
Rotatable Bonds16
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002508.59
LogP ≤ 5-17.60
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1070

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Frequently Asked Questions

What is the IUPAC name of octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine?
The IUPAC name of octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine (CID 76959346) is octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine.
What is the SMILES notation for octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine?
The canonical SMILES for octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine is C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.
What is the InChIKey of octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine?
The InChIKey is IUKJNIOSXCPLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/8C9H10N4O4.7C4H10N2/c8*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;7*1-2-6-4-3-5-1/h8*4H,3H2,1-2H3,(H,14,15);7*5-6H,1-4H2.
What are the key properties of octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine?
octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine has a molecular weight of 2508.59 g/mol, XLogP of -17.60, 16 rotatable bonds, 22 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid);piperazine is sourced from PubChem (CID 76959346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).