1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C13H21N3O7 — CID 140851962

About 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 140851962) has the molecular formula C13H21N3O7 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 140851962
• Molecular Formula: C13H21N3O7
• Molecular Weight: 331.33 g/mol
• Exact Mass: 331.14
• IUPAC Name: 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COCC(N)CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H21N3O7/c1-21-5-7(14)6-22-11-10(19)8(4-17)23-12(11)16-3-2-9(18)15-13(16)20/h2-3,7-8,10-12,17,19H,4-6,14H2,1H3,(H,15,18,20)/t7?,8-,10-,11-,12-/m1/s1
• InChIKey: KHAJNVKIQWEDBT-BYVZJJQMSA-N
• XLogP: -2.85
• TPSA: 149.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.33
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 140851962) is 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is COCC(N)CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is KHAJNVKIQWEDBT-BYVZJJQMSA-N. The full InChI is InChI=1S/C13H21N3O7/c1-21-5-7(14)6-22-11-10(19)8(4-17)23-12(11)16-3-2-9(18)15-13(16)20/h2-3,7-8,10-12,17,19H,4-6,14H2,1H3,(H,15,18,20)/t7?,8-,10-,11-,12-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 331.33 g/mol, XLogP of -2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 140851962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).