2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid

C23H32N6O8 — CID 131665365

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid (PubChem CID 131665365) has the molecular formula C23H32N6O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid
• PubChem CID: 131665365
• Molecular Formula: C23H32N6O8
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.23
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid
• SMILES: Cc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCC(=O)O)c(=O)n2C)cc1.NC(CO)(CO)CO
• InChI: InChI=1S/C19H21N5O5.C4H11NO3/c1-11-3-5-12(6-4-11)23-9-13(25)10-24-15-16(20-18(23)24)21(2)19(29)22(17(15)28)8-7-14(26)27;5-4(1-6,2-7)3-8/h3-6,13,25H,7-10H2,1-2H3,(H,26,27);6-8H,1-3,5H2
• InChIKey: MLWXIOMGJBUMMP-UHFFFAOYSA-N
• XLogP: -2.15
• TPSA: 209.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid (CID 131665365) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid is Cc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCC(=O)O)c(=O)n2C)cc1.NC(CO)(CO)CO.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid?

The InChIKey is MLWXIOMGJBUMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5.C4H11NO3/c1-11-3-5-12(6-4-11)23-9-13(25)10-24-15-16(20-18(23)24)21(2)19(29)22(17(15)28)8-7-14(26)27;5-4(1-6,2-7)3-8/h3-6,13,25H,7-10H2,1-2H3,(H,26,27);6-8H,1-3,5H2.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid?

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid has a molecular weight of 520.54 g/mol, XLogP of -2.15, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 131665365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).