2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid

C16H17N5O5 — CID 7585841

About 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid

2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid (PubChem CID 7585841) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
• PubChem CID: 7585841
• Molecular Formula: C16H17N5O5
• Molecular Weight: 359.34 g/mol
• Exact Mass: 359.12
• IUPAC Name: 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
• SMILES: Cn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n2CCCN1Cc1ccco1
• InChI: InChI=1S/C16H17N5O5/c1-18-13-12(14(24)21(16(18)25)9-11(22)23)20-6-3-5-19(15(20)17-13)8-10-4-2-7-26-10/h2,4,7H,3,5-6,8-9H2,1H3,(H,22,23)
• InChIKey: LZRZAOLVTOWUIW-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 115.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.34
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?

The IUPAC name of 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid (CID 7585841) is 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid.

What is the SMILES notation for 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?

The canonical SMILES for 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid is Cn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n2CCCN1Cc1ccco1.

What is the InChIKey of 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?

The InChIKey is LZRZAOLVTOWUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5/c1-18-13-12(14(24)21(16(18)25)9-11(22)23)20-6-3-5-19(15(20)17-13)8-10-4-2-7-26-10/h2,4,7H,3,5-6,8-9H2,1H3,(H,22,23).

What are the key properties of 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid?

2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid has a molecular weight of 359.34 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(furan-2-ylmethyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 7585841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).