[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C42H44N6O9P+ — CID 10930822

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 10930822) has the molecular formula C42H44N6O9P+ and a molecular weight of 807.82 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 10930822
• Molecular Formula: C42H44N6O9P+
• Molecular Weight: 807.82 g/mol
• Exact Mass: 807.29
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OCCc5ccccn5)nc(NC(=O)C(C)C)nc43)C[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H43N6O9P/c1-27(2)39(49)46-41-45-38-37(40(47-41)54-23-21-31-12-8-9-22-43-31)44-26-48(38)36-24-34(57-58(50)51)35(56-36)25-55-42(28-10-6-5-7-11-28,29-13-17-32(52-3)18-14-29)30-15-19-33(53-4)20-16-30/h5-20,22,26-27,34-36H,21,23-25H2,1-4H3,(H-,45,46,47,49,50,51)/p+1/t34-,35+,36+/m0/s1
• InChIKey: XFKDZCWVKWYXHI-LIVOIKKVSA-O
• XLogP: 6.79
• TPSA: 178.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.82
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 10930822) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OCCc5ccccn5)nc(NC(=O)C(C)C)nc43)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-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is XFKDZCWVKWYXHI-LIVOIKKVSA-O. The full InChI is InChI=1S/C42H43N6O9P/c1-27(2)39(49)46-41-45-38-37(40(47-41)54-23-21-31-12-8-9-22-43-31)44-26-48(38)36-24-34(57-58(50)51)35(56-36)25-55-42(28-10-6-5-7-11-28,29-13-17-32(52-3)18-14-29)30-15-19-33(53-4)20-16-30/h5-20,22,26-27,34-36H,21,23-25H2,1-4H3,(H-,45,46,47,49,50,51)/p+1/t34-,35+,36+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 807.82 g/mol, XLogP of 6.79, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 10930822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).