lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate

C39H61LiN6O11 — CID 161032898

About lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate

lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate (PubChem CID 161032898) has the molecular formula C39H61LiN6O11 and a molecular weight of 796.89 g/mol. Its IUPAC name is lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate
• PubChem CID: 161032898
• Molecular Formula: C39H61LiN6O11
• Molecular Weight: 796.89 g/mol
• Exact Mass: 796.46
• IUPAC Name: lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate
• SMILES: CC(C)CCc1c(OC(C)C)cnc2c1c(=O)n(CCCO)c(=O)n2C.CC(C)CCc1c(OC(C)C)cnc2c1c(=O)n(CCCOC=O)c(=O)n2C.O.[Li+].[OH-]
• InChI: InChI=1S/C20H29N3O5.C19H29N3O4.Li.2H2O/c1-13(2)7-8-15-16(28-14(3)4)11-21-18-17(15)19(25)23(20(26)22(18)5)9-6-10-27-12-24;1-12(2)7-8-14-15(26-13(3)4)11-20-17-16(14)18(24)22(9-6-10-23)19(25)21(17)5;;;/h11-14H,6-10H2,1-5H3;11-13,23H,6-10H2,1-5H3;;2*1H2/q;;+1;;/p-1
• InChIKey: QWPORKGHOPVNIP-UHFFFAOYSA-M
• XLogP: -0.11
• TPSA: 240.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.89
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate?

The IUPAC name of lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate (CID 161032898) is lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate.

What is the SMILES notation for lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate?

The canonical SMILES for lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate is CC(C)CCc1c(OC(C)C)cnc2c1c(=O)n(CCCO)c(=O)n2C.CC(C)CCc1c(OC(C)C)cnc2c1c(=O)n(CCCOC=O)c(=O)n2C.O.[Li+].[OH-].

What is the InChIKey of lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate?

The InChIKey is QWPORKGHOPVNIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29N3O5.C19H29N3O4.Li.2H2O/c1-13(2)7-8-15-16(28-14(3)4)11-21-18-17(15)19(25)23(20(26)22(18)5)9-6-10-27-12-24;1-12(2)7-8-14-15(26-13(3)4)11-20-17-16(14)18(24)22(9-6-10-23)19(25)21(17)5;;;/h11-14H,6-10H2,1-5H3;11-13,23H,6-10H2,1-5H3;;2*1H2/q;;+1;;/p-1.

What are the key properties of lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate?

lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate has a molecular weight of 796.89 g/mol, XLogP of -0.11, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate is sourced from PubChem (CID 161032898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).