1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine

C31H35N5O11 — CID 162801158

About 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine

1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 162801158) has the molecular formula C31H35N5O11 and a molecular weight of 653.65 g/mol. Its IUPAC name is 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
• PubChem CID: 162801158
• Molecular Formula: C31H35N5O11
• Molecular Weight: 653.65 g/mol
• Exact Mass: 653.23
• IUPAC Name: 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
• SMILES: C/N=C(\N)NCc1c(CCc2ccc(N)nc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc1C2=O
• InChI: InChI=1S/C31H35N5O11/c1-34-30(33)36-11-18-14(5-3-13-4-6-20(32)35-10-13)7-16-22(24(18)39)25(40)21-17(23(16)38)8-15(45-2)9-19(21)46-29-27(42)26(41)28(43)31(44,12-37)47-29/h4,6-10,26-29,37,39,41-44H,3,5,11-12H2,1-2H3,(H2,32,35)(H3,33,34,36)/t26-,27-,28+,29-,31-/m1/s1
• InChIKey: HDWVHINZHYOZOK-PAVKSNICSA-N
• XLogP: -1.53
• TPSA: 272.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.65
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', '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 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

The IUPAC name of 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine (CID 162801158) is 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine.

What is the SMILES notation for 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

The canonical SMILES for 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine is C/N=C(\N)NCc1c(CCc2ccc(N)nc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc1C2=O.

What is the InChIKey of 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

The InChIKey is HDWVHINZHYOZOK-PAVKSNICSA-N. The full InChI is InChI=1S/C31H35N5O11/c1-34-30(33)36-11-18-14(5-3-13-4-6-20(32)35-10-13)7-16-22(24(18)39)25(40)21-17(23(16)38)8-15(45-2)9-19(21)46-29-27(42)26(41)28(43)31(44,12-37)47-29/h4,6-10,26-29,37,39,41-44H,3,5,11-12H2,1-2H3,(H2,32,35)(H3,33,34,36)/t26-,27-,28+,29-,31-/m1/s1.

What are the key properties of 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine?

1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine has a molecular weight of 653.65 g/mol, XLogP of -1.53, 9 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[2-(6-amino-3-pyridinyl)ethyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 162801158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).