1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione

C₂₂H₂₃N₃O₇ — CID 153318984

About 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione

1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione (PubChem CID 153318984) has the molecular formula C₂₂H₂₃N₃O₇ and a molecular weight of 441.44 g/mol. Its IUPAC name is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
• PubChem CID: 153318984
• Molecular Formula: C₂₂H₂₃N₃O₇
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.15
• IUPAC Name: 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione
• SMILES: COc1ccc(-c2ccnc(Cn3c(=O)ccn([C@@H]4O[C@H](CO)C(O)C4O)c3=O)c2)cc1
• InChI: InChI=1S/C22H23N3O7/c1-31-16-4-2-13(3-5-16)14-6-8-23-15(10-14)11-25-18(27)7-9-24(22(25)30)21-20(29)19(28)17(12-26)32-21/h2-10,17,19-21,26,28-29H,11-12H2,1H3/t17-,19?,20?,21-/m1/s1
• InChIKey: XIHSQPYJTIMQOY-WYNBGMTASA-N
• XLogP: -0.26
• TPSA: 136.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione (CID 153318984) is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione is COc1ccc(-c2ccnc(Cn3c(=O)ccn([C@@H]4O[C@H](CO)C(O)C4O)c3=O)c2)cc1.

What is the InChIKey of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione?

The InChIKey is XIHSQPYJTIMQOY-WYNBGMTASA-N. The full InChI is InChI=1S/C22H23N3O7/c1-31-16-4-2-13(3-5-16)14-6-8-23-15(10-14)11-25-18(27)7-9-24(22(25)30)21-20(29)19(28)17(12-26)32-21/h2-10,17,19-21,26,28-29H,11-12H2,1H3/t17-,19?,20?,21-/m1/s1.

What are the key properties of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione?

1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione has a molecular weight of 441.44 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[4-(4-methoxyphenyl)-2-pyridinyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 153318984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153318984 — identifiers, structure, computed properties (public domain)

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