1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione

C22H32N4O6 — CID 71218597

About 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione

1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione (PubChem CID 71218597) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione
• PubChem CID: 71218597
• Molecular Formula: C22H32N4O6
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.23
• IUPAC Name: 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione
• SMILES: CC(C)OC[C@H]1O[C@@H](n2cc(CNCc3ccncc3)c(=O)[nH]c2=O)C(O)[C@H]1OC(C)C
• InChI: InChI=1S/C22H32N4O6/c1-13(2)30-12-17-19(31-14(3)4)18(27)21(32-17)26-11-16(20(28)25-22(26)29)10-24-9-15-5-7-23-8-6-15/h5-8,11,13-14,17-19,21,24,27H,9-10,12H2,1-4H3,(H,25,28,29)/t17-,18?,19+,21-/m1/s1
• InChIKey: VRWDOQLRNVQCFG-LQDSCVQESA-N
• XLogP: 0.70
• TPSA: 127.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione (CID 71218597) is 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione is CC(C)OC[C@H]1O[C@@H](n2cc(CNCc3ccncc3)c(=O)[nH]c2=O)C(O)[C@H]1OC(C)C.

What is the InChIKey of 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione?

The InChIKey is VRWDOQLRNVQCFG-LQDSCVQESA-N. The full InChI is InChI=1S/C22H32N4O6/c1-13(2)30-12-17-19(31-14(3)4)18(27)21(32-17)26-11-16(20(28)25-22(26)29)10-24-9-15-5-7-23-8-6-15/h5-8,11,13-14,17-19,21,24,27H,9-10,12H2,1-4H3,(H,25,28,29)/t17-,18?,19+,21-/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione?

1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione has a molecular weight of 448.52 g/mol, XLogP of 0.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-[(pyridin-4-ylmethylamino)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 71218597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).