[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C30H29N5O8P+ — CID 175675842

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 175675842) has the molecular formula C30H29N5O8P+ and a molecular weight of 618.56 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 175675842
• Molecular Formula: C30H29N5O8P+
• Molecular Weight: 618.56 g/mol
• Exact Mass: 618.17
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3nnc4c(=O)[nH]cnc43)C[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H28N5O8P/c1-39-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(40-2)15-11-21)41-17-25-24(43-44(37)38)16-26(42-25)35-28-27(33-34-35)29(36)32-18-31-28/h3-15,18,24-26H,16-17H2,1-2H3,(H-,31,32,34,36,37,38)/p+1/t24-,25+,26+/m0/s1
• InChIKey: WZLCXJIJVHDEES-JIMJEQGWSA-O
• XLogP: 3.86
• TPSA: 159.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.56
LogP ≤ 5	3.86
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 [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 175675842) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3nnc4c(=O)[nH]cnc43)C[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is WZLCXJIJVHDEES-JIMJEQGWSA-O. The full InChI is InChI=1S/C30H28N5O8P/c1-39-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(40-2)15-11-21)41-17-25-24(43-44(37)38)16-26(42-25)35-28-27(33-34-35)29(36)32-18-31-28/h3-15,18,24-26H,16-17H2,1-2H3,(H-,31,32,34,36,37,38)/p+1/t24-,25+,26+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 618.56 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 175675842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).