[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C33H37N5O8P+ — CID 102587716

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 102587716) has the molecular formula C33H37N5O8P+ and a molecular weight of 662.66 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 102587716
• Molecular Formula: C33H37N5O8P+
• Molecular Weight: 662.66 g/mol
• Exact Mass: 662.24
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: C/N=C(\N)Nc1nc(=O)n([C@H]2C[C@H](O[P+](=O)O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)cc1C
• InChI: InChI=1S/C33H36N5O8P/c1-21-19-38(32(39)37-30(21)36-31(34)35-2)29-18-27(46-47(40)41)28(45-29)20-44-33(22-8-6-5-7-9-22,23-10-14-25(42-3)15-11-23)24-12-16-26(43-4)17-13-24/h5-17,19,27-29H,18,20H2,1-4H3,(H3-,34,35,36,37,39,40,41)/p+1/t27-,28+,29+/m0/s1
• InChIKey: UCKNYLJEYJHDRK-ZGIBFIJWSA-O
• XLogP: 4.26
• TPSA: 168.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.66
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 102587716) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is C/N=C(\N)Nc1nc(=O)n([C@H]2C[C@H](O[P+](=O)O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)cc1C.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is UCKNYLJEYJHDRK-ZGIBFIJWSA-O. The full InChI is InChI=1S/C33H36N5O8P/c1-21-19-38(32(39)37-30(21)36-31(34)35-2)29-18-27(46-47(40)41)28(45-29)20-44-33(22-8-6-5-7-9-22,23-10-14-25(42-3)15-11-23)24-12-16-26(43-4)17-13-24/h5-17,19,27-29H,18,20H2,1-4H3,(H3-,34,35,36,37,39,40,41)/p+1/t27-,28+,29+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 662.66 g/mol, XLogP of 4.26, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-4-[(N'-methylcarbamimidoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 102587716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).