[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

C49H49FN4O11P+ — CID 101040652

IUPAC[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OC3(OC)CCN(c4ccccc4F)CC3)[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H48FN4O11P/c1-59-37-22-18-35(19-23-37)49(34-14-8-5-9-15-34,36-20-24-38(60-2)25-21-36)62-32-41-43(65-66(57)58)44(64-48(61-3)27-30-53(31-28-48)40-17-11-10-16-39(40)50)46(63-41)54-29-26-42(52-47(54)56)51-45(55)33-12-6-4-7-13-33/h4-26,29,41,43-44,46H,27-28,30-32H2,1-3H3,(H-,51,52,55,56,57,58)/p+1/t41-,43-,44-,46-/m1/s1
InChIKeyNMGGRXRFSUJDGC-YLNUMMTGSA-O
MW919.92 g/mol
LogP7.62
Rot. Bonds17

About [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 101040652) has the molecular formula C49H49FN4O11P+ and a molecular weight of 919.92 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID101040652
Molecular FormulaC49H49FN4O11P+
Molecular Weight919.92 g/mol
Exact Mass919.31
IUPAC Name[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OC3(OC)CCN(c4ccccc4F)CC3)[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H48FN4O11P/c1-59-37-22-18-35(19-23-37)49(34-14-8-5-9-15-34,36-20-24-38(60-2)25-21-36)62-32-41-43(65-66(57)58)44(64-48(61-3)27-30-53(31-28-48)40-17-11-10-16-39(40)50)46(63-41)54-29-26-42(52-47(54)56)51-45(55)33-12-6-4-7-13-33/h4-26,29,41,43-44,46H,27-28,30-32H2,1-3H3,(H-,51,52,55,56,57,58)/p+1/t41-,43-,44-,46-/m1/s1
InChIKeyNMGGRXRFSUJDGC-YLNUMMTGSA-O
XLogP7.62
TPSA169.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.92
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 101040652) is [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OC3(OC)CCN(c4ccccc4F)CC3)[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is NMGGRXRFSUJDGC-YLNUMMTGSA-O. The full InChI is InChI=1S/C49H48FN4O11P/c1-59-37-22-18-35(19-23-37)49(34-14-8-5-9-15-34,36-20-24-38(60-2)25-21-36)62-32-41-43(65-66(57)58)44(64-48(61-3)27-30-53(31-28-48)40-17-11-10-16-39(40)50)46(63-41)54-29-26-42(52-47(54)56)51-45(55)33-12-6-4-7-13-33/h4-26,29,41,43-44,46H,27-28,30-32H2,1-3H3,(H-,51,52,55,56,57,58)/p+1/t41-,43-,44-,46-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 919.92 g/mol, XLogP of 7.62, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 101040652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).