1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one

C34H40N3O9P — CID 11039632

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one (PubChem CID 11039632) has the molecular formula C34H40N3O9P and a molecular weight of 665.68 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one
• PubChem CID: 11039632
• Molecular Formula: C34H40N3O9P
• Molecular Weight: 665.68 g/mol
• Exact Mass: 665.25
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one
• SMILES: CCOP(=O)(Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)n1)OCC
• InChI: InChI=1S/C34H40N3O9P/c1-5-44-47(40,45-6-2)36-31-20-21-37(33(39)35-31)32-22-29(38)30(46-32)23-43-34(24-10-8-7-9-11-24,25-12-16-27(41-3)17-13-25)26-14-18-28(42-4)19-15-26/h7-21,29-30,32,38H,5-6,22-23H2,1-4H3,(H,35,36,39,40)/t29-,30+,32+/m0/s1
• InChIKey: LZAIPPZFQAACLB-XAGDYJCDSA-N
• XLogP: 5.51
• TPSA: 139.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one?

The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one (CID 11039632) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one is CCOP(=O)(Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)n1)OCC.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one?

The InChIKey is LZAIPPZFQAACLB-XAGDYJCDSA-N. The full InChI is InChI=1S/C34H40N3O9P/c1-5-44-47(40,45-6-2)36-31-20-21-37(33(39)35-31)32-22-29(38)30(46-32)23-43-34(24-10-8-7-9-11-24,25-12-16-27(41-3)17-13-25)26-14-18-28(42-4)19-15-26/h7-21,29-30,32,38H,5-6,22-23H2,1-4H3,(H,35,36,39,40)/t29-,30+,32+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one?

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one has a molecular weight of 665.68 g/mol, XLogP of 5.51, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-(diethoxyphosphorylamino)pyrimidin-2-one is sourced from PubChem (CID 11039632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).