2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine

C24H27N3O10 — CID 162827258

About 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine

2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine (PubChem CID 162827258) has the molecular formula C24H27N3O10 and a molecular weight of 517.49 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
• PubChem CID: 162827258
• Molecular Formula: C24H27N3O10
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.17
• IUPAC Name: 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
• SMILES: NC(N)=NCc1cc2c(c(OCCO)c1OC1OC(CO)C(O)C(O)C1O)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C24H27N3O10/c25-24(26)27-8-10-7-13-15(17(31)12-4-2-1-3-11(12)16(13)30)22(35-6-5-28)21(10)37-23-20(34)19(33)18(32)14(9-29)36-23/h1-4,7,14,18-20,23,28-29,32-34H,5-6,8-9H2,(H4,25,26,27)
• InChIKey: YKTSRQSCTCKYIB-UHFFFAOYSA-N
• XLogP: -2.21
• TPSA: 227.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine?

The IUPAC name of 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine (CID 162827258) is 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine.

What is the SMILES notation for 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine?

The canonical SMILES for 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine is NC(N)=NCc1cc2c(c(OCCO)c1OC1OC(CO)C(O)C(O)C1O)C(=O)c1ccccc1C2=O.

What is the InChIKey of 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine?

The InChIKey is YKTSRQSCTCKYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O10/c25-24(26)27-8-10-7-13-15(17(31)12-4-2-1-3-11(12)16(13)30)22(35-6-5-28)21(10)37-23-20(34)19(33)18(32)14(9-29)36-23/h1-4,7,14,18-20,23,28-29,32-34H,5-6,8-9H2,(H4,25,26,27).

What are the key properties of 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine?

2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine has a molecular weight of 517.49 g/mol, XLogP of -2.21, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine is sourced from PubChem (CID 162827258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).