[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate

C63H67FN9O14P — CID 137283937

IUPAC[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O[P@](OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OC(C)=O)OC(CNC(=O)CF)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C63H67FN9O14P/c1-39(2)34-66-61-70-58-57(60(77)71-61)67-38-73(58)56-31-48(83-40(3)74)52(85-56)37-82-88(87-50(35-65-54(75)33-64)41-15-9-6-10-16-41)86-49-32-55(72-30-29-53(69-62(72)78)68-59(76)42-17-11-7-12-18-42)84-51(49)36-81-63(43-19-13-8-14-20-43,44-21-25-46(79-4)26-22-44)45-23-27-47(80-5)28-24-45/h6-30,38-39,48-52,55-56H,31-37H2,1-5H3,(H,65,75)(H2,66,70,71,77)(H,68,69,76,78)/t48-,49-,50?,51+,52+,55+,56+,88-/m0/s1
InChIKeySDLBFIDTOZKPMB-OLNDIGQESA-N
MW1224.25 g/mol
LogP8.70
Rot. Bonds27

About [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate

[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (PubChem CID 137283937) has the molecular formula C63H67FN9O14P and a molecular weight of 1224.25 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
PubChem CID137283937
Molecular FormulaC63H67FN9O14P
Molecular Weight1224.25 g/mol
Exact Mass1223.45
IUPAC Name[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O[P@](OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OC(C)=O)OC(CNC(=O)CF)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C63H67FN9O14P/c1-39(2)34-66-61-70-58-57(60(77)71-61)67-38-73(58)56-31-48(83-40(3)74)52(85-56)37-82-88(87-50(35-65-54(75)33-64)41-15-9-6-10-16-41)86-49-32-55(72-30-29-53(69-62(72)78)68-59(76)42-17-11-7-12-18-42)84-51(49)36-81-63(43-19-13-8-14-20-43,44-21-25-46(79-4)26-22-44)45-23-27-47(80-5)28-24-45/h6-30,38-39,48-52,55-56H,31-37H2,1-5H3,(H,65,75)(H2,66,70,71,77)(H,68,69,76,78)/t48-,49-,50?,51+,52+,55+,56+,88-/m0/s1
InChIKeySDLBFIDTOZKPMB-OLNDIGQESA-N
XLogP8.70
TPSA268.83 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.25
LogP ≤ 58.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (CID 137283937) is [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2O[P@](OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)C[C@@H]2OC(C)=O)OC(CNC(=O)CF)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is SDLBFIDTOZKPMB-OLNDIGQESA-N. The full InChI is InChI=1S/C63H67FN9O14P/c1-39(2)34-66-61-70-58-57(60(77)71-61)67-38-73(58)56-31-48(83-40(3)74)52(85-56)37-82-88(87-50(35-65-54(75)33-64)41-15-9-6-10-16-41)86-49-32-55(72-30-29-53(69-62(72)78)68-59(76)42-17-11-7-12-18-42)84-51(49)36-81-63(43-19-13-8-14-20-43,44-21-25-46(79-4)26-22-44)45-23-27-47(80-5)28-24-45/h6-30,38-39,48-52,55-56H,31-37H2,1-5H3,(H,65,75)(H2,66,70,71,77)(H,68,69,76,78)/t48-,49-,50?,51+,52+,55+,56+,88-/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 1224.25 g/mol, XLogP of 8.70, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[(2-fluoroacetyl)amino]-1-phenylethoxy]phosphanyl]oxymethyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 137283937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).