N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C56H60FN6O9P — CID 10056851

IUPACN-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOC1(O[C@@H]2[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc43)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C56H60FN6O9P/c1-38(2)63(39(3)4)73(68-36-18-32-58)72-50-48(37-67-56(41-21-10-7-11-22-41)42-23-12-16-27-46(42)69-47-28-17-13-24-43(47)56)70-53(62-33-29-49(60-54(62)65)59-52(64)40-19-8-6-9-20-40)51(50)71-55(66-5)30-34-61(35-31-55)45-26-15-14-25-44(45)57/h6-17,19-29,33,38-39,48,50-51,53H,18,30-31,34-37H2,1-5H3,(H,59,60,64,65)/t48-,50-,51-,53-,73?/m1/s1
InChIKeyYYSRSFABXIDDHS-WYZBGBOXSA-N
MW1011.10 g/mol
LogP10.34
Rot. Bonds19

About N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 10056851) has the molecular formula C56H60FN6O9P and a molecular weight of 1011.10 g/mol. Its IUPAC name is N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID10056851
Molecular FormulaC56H60FN6O9P
Molecular Weight1011.10 g/mol
Exact Mass1010.41
IUPAC NameN-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOC1(O[C@@H]2[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc43)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C56H60FN6O9P/c1-38(2)63(39(3)4)73(68-36-18-32-58)72-50-48(37-67-56(41-21-10-7-11-22-41)42-23-12-16-27-46(42)69-47-28-17-13-24-43(47)56)70-53(62-33-29-49(60-54(62)65)59-52(64)40-19-8-6-9-20-40)51(50)71-55(66-5)30-34-61(35-31-55)45-26-15-14-25-44(45)57/h6-17,19-29,33,38-39,48,50-51,53H,18,30-31,34-37H2,1-5H3,(H,59,60,64,65)/t48-,50-,51-,53-,73?/m1/s1
InChIKeyYYSRSFABXIDDHS-WYZBGBOXSA-N
XLogP10.34
TPSA158.87 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.10
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 10056851) is N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COC1(O[C@@H]2[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc43)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is YYSRSFABXIDDHS-WYZBGBOXSA-N. The full InChI is InChI=1S/C56H60FN6O9P/c1-38(2)63(39(3)4)73(68-36-18-32-58)72-50-48(37-67-56(41-21-10-7-11-22-41)42-23-12-16-27-46(42)69-47-28-17-13-24-43(47)56)70-53(62-33-29-49(60-54(62)65)59-52(64)40-19-8-6-9-20-40)51(50)71-55(66-5)30-34-61(35-31-55)45-26-15-14-25-44(45)57/h6-17,19-29,33,38-39,48,50-51,53H,18,30-31,34-37H2,1-5H3,(H,59,60,64,65)/t48-,50-,51-,53-,73?/m1/s1.
What are the key properties of N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 1011.10 g/mol, XLogP of 10.34, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 10056851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).