[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium

C40H51N5O9P+ — CID 71150662

About [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium

[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium (PubChem CID 71150662) has the molecular formula C40H51N5O9P+ and a molecular weight of 776.85 g/mol. Its IUPAC name is [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium.

Molecular Properties

• Compound Name: [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium
• PubChem CID: 71150662
• Molecular Formula: C40H51N5O9P+
• Molecular Weight: 776.85 g/mol
• Exact Mass: 776.34
• IUPAC Name: [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(O)N[N+](CCC#N)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H50N5O9P/c1-27(2)45(28(3)4,25-11-23-41)43-55(48)54-36-34(53-38(37(36)51-7)44-24-22-35(46)42-39(44)47)26-52-40(29-12-9-8-10-13-29,30-14-18-32(49-5)19-15-30)31-16-20-33(50-6)21-17-31/h8-10,12-22,24,27-28,34,36-38,43,48H,11,25-26H2,1-7H3/p+1/t34-,36-,37-,38-,55?/m1/s1
• InChIKey: QNUJTFVBDQWZAL-PTOGSYITSA-O
• XLogP: 5.13
• TPSA: 166.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.85
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium?

The IUPAC name of [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium (CID 71150662) is [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium.

What is the SMILES notation for [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium?

The canonical SMILES for [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(O)N[N+](CCC#N)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium?

The InChIKey is QNUJTFVBDQWZAL-PTOGSYITSA-O. The full InChI is InChI=1S/C40H50N5O9P/c1-27(2)45(28(3)4,25-11-23-41)43-55(48)54-36-34(53-38(37(36)51-7)44-24-22-35(46)42-39(44)47)26-52-40(29-12-9-8-10-13-29,30-14-18-32(49-5)19-15-30)31-16-20-33(50-6)21-17-31/h8-10,12-22,24,27-28,34,36-38,43,48H,11,25-26H2,1-7H3/p+1/t34-,36-,37-,38-,55?/m1/s1.

What are the key properties of [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium?

[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium has a molecular weight of 776.85 g/mol, XLogP of 5.13, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium is sourced from PubChem (CID 71150662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).