1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine

C32H39N5O11 — CID 163169663

About 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine

1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 163169663) has the molecular formula C32H39N5O11 and a molecular weight of 669.69 g/mol. Its IUPAC name is 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
• PubChem CID: 163169663
• Molecular Formula: C32H39N5O11
• Molecular Weight: 669.69 g/mol
• Exact Mass: 669.26
• IUPAC Name: 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
• SMILES: C/N=C(\N)NCc1c(C)cc2c(c1O)C(=O)c1c(OC3OC(O)(CO)C(O)(CCC4=CCNC(N)=C4)C(O)C3O)cc(OC)cc1C2=O
• InChI: InChI=1S/C32H39N5O11/c1-14-8-17-23(25(40)19(14)12-37-30(34)35-2)26(41)22-18(24(17)39)10-16(46-3)11-20(22)47-29-27(42)28(43)31(44,32(45,13-38)48-29)6-4-15-5-7-36-21(33)9-15/h5,8-11,27-29,36,38,40,42-45H,4,6-7,12-13,33H2,1-3H3,(H3,34,35,37)
• InChIKey: UVMXLHYGHIYVJY-UHFFFAOYSA-N
• XLogP: -1.50
• TPSA: 271.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.69
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	10
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-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?

The IUPAC name of 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (CID 163169663) is 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine.

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

The canonical SMILES for 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine is C/N=C(\N)NCc1c(C)cc2c(c1O)C(=O)c1c(OC3OC(O)(CO)C(O)(CCC4=CCNC(N)=C4)C(O)C3O)cc(OC)cc1C2=O.

What is the InChIKey of 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?

The InChIKey is UVMXLHYGHIYVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O11/c1-14-8-17-23(25(40)19(14)12-37-30(34)35-2)26(41)22-18(24(17)39)10-16(46-3)11-20(22)47-29-27(42)28(43)31(44,32(45,13-38)48-29)6-4-15-5-7-36-21(33)9-15/h5,8-11,27-29,36,38,40,42-45H,4,6-7,12-13,33H2,1-3H3,(H3,34,35,37).

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

1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine has a molecular weight of 669.69 g/mol, XLogP of -1.50, 9 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 163169663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).