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

C32H39N5O10 — CID 163161320

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

1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 163161320) has the molecular formula C32H39N5O10 and a molecular weight of 653.69 g/mol. Its IUPAC name is 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-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-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
• PubChem CID: 163161320
• Molecular Formula: C32H39N5O10
• Molecular Weight: 653.69 g/mol
• Exact Mass: 653.27
• IUPAC Name: 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-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(O[C@@H]3O[C@H](CO)[C@](O)(CCC4=CCNC(N)=C4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O
• InChI: InChI=1S/C32H39N5O10/c1-14-8-17-24(26(40)19(14)12-37-31(34)35-2)27(41)23-18(25(17)39)10-16(45-3)11-20(23)46-30-28(42)29(43)32(44,21(13-38)47-30)6-4-15-5-7-36-22(33)9-15/h5,8-11,21,28-30,36,38,40,42-44H,4,6-7,12-13,33H2,1-3H3,(H3,34,35,37)/t21-,28-,29-,30-,32-/m1/s1
• InChIKey: RCOHIQVXRFDVFD-XINAIRNDSA-N
• XLogP: -0.82
• TPSA: 251.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.69
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-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-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (CID 163161320) is 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-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-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-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-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-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(O[C@@H]3O[C@H](CO)[C@](O)(CCC4=CCNC(N)=C4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O.

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

The InChIKey is RCOHIQVXRFDVFD-XINAIRNDSA-N. The full InChI is InChI=1S/C32H39N5O10/c1-14-8-17-24(26(40)19(14)12-37-31(34)35-2)27(41)23-18(25(17)39)10-16(45-3)11-20(23)46-30-28(42)29(43)32(44,21(13-38)47-30)6-4-15-5-7-36-22(33)9-15/h5,8-11,21,28-30,36,38,40,42-44H,4,6-7,12-13,33H2,1-3H3,(H3,34,35,37)/t21-,28-,29-,30-,32-/m1/s1.

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

1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-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 653.69 g/mol, XLogP of -0.82, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-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 163161320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).