1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C32H35N3O7 — CID 15405115

About 1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 15405115) has the molecular formula C32H35N3O7 and a molecular weight of 573.65 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 15405115
• Molecular Formula: C32H35N3O7
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.25
• IUPAC Name: 1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@]2(O)CN)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H35N3O7/c1-21-18-35(30(37)34-29(21)36)28-17-31(38,20-33)27(42-28)19-41-32(22-7-5-4-6-8-22,23-9-13-25(39-2)14-10-23)24-11-15-26(40-3)16-12-24/h4-16,18,27-28,38H,17,19-20,33H2,1-3H3,(H,34,36,37)/t27-,28-,31-/m1/s1
• InChIKey: JXQBRWHBAJVSGU-QIBDARBMSA-N
• XLogP: 2.85
• TPSA: 138.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 15405115) is 1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@]2(O)CN)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is JXQBRWHBAJVSGU-QIBDARBMSA-N. The full InChI is InChI=1S/C32H35N3O7/c1-21-18-35(30(37)34-29(21)36)28-17-31(38,20-33)27(42-28)19-41-32(22-7-5-4-6-8-22,23-9-13-25(39-2)14-10-23)24-11-15-26(40-3)16-12-24/h4-16,18,27-28,38H,17,19-20,33H2,1-3H3,(H,34,36,37)/t27-,28-,31-/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 573.65 g/mol, XLogP of 2.85, 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)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 15405115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).