1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate

C53H53N6O9P — CID 87149607

IUPAC1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate
SMILESCONc1ccn([C@@]2(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccccc3C#N)O2)c(=O)n1
InChIInChI=1S/C53H53N6O9P/c1-37(2)59(38(3)4)69(65-33-19-31-54)68-46-34-52(58-32-30-48(57-63-5)56-51(58)62,53(40-21-9-6-10-22-40,41-23-11-7-12-24-41)42-25-13-8-14-26-42)67-47(46)36-64-49(60)43-27-16-17-28-44(43)50(61)66-45-29-18-15-20-39(45)35-55/h6-18,20-30,32,37-38,46-47H,19,33-34,36H2,1-5H3,(H,56,57,62)/t46-,47+,52-,69?/m0/s1
InChIKeyIRWCLZYUMJRDSD-GFUDIQOKSA-N
MW949.01 g/mol
LogP9.30
Rot. Bonds20

About 1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate

1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate (PubChem CID 87149607) has the molecular formula C53H53N6O9P and a molecular weight of 949.01 g/mol. Its IUPAC name is 1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate
PubChem CID87149607
Molecular FormulaC53H53N6O9P
Molecular Weight949.01 g/mol
Exact Mass948.36
IUPAC Name1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate
SMILESCONc1ccn([C@@]2(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccccc3C#N)O2)c(=O)n1
InChIInChI=1S/C53H53N6O9P/c1-37(2)59(38(3)4)69(65-33-19-31-54)68-46-34-52(58-32-30-48(57-63-5)56-51(58)62,53(40-21-9-6-10-22-40,41-23-11-7-12-24-41)42-25-13-8-14-26-42)67-47(46)36-64-49(60)43-27-16-17-28-44(43)50(61)66-45-29-18-15-20-39(45)35-55/h6-18,20-30,32,37-38,46-47H,19,33-34,36H2,1-5H3,(H,56,57,62)/t46-,47+,52-,69?/m0/s1
InChIKeyIRWCLZYUMJRDSD-GFUDIQOKSA-N
XLogP9.30
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.01
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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 1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate (CID 87149607) is 1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate is CONc1ccn([C@@]2(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccccc3C#N)O2)c(=O)n1.
What is the InChIKey of 1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate?
The InChIKey is IRWCLZYUMJRDSD-GFUDIQOKSA-N. The full InChI is InChI=1S/C53H53N6O9P/c1-37(2)59(38(3)4)69(65-33-19-31-54)68-46-34-52(58-32-30-48(57-63-5)56-51(58)62,53(40-21-9-6-10-22-40,41-23-11-7-12-24-41)42-25-13-8-14-26-42)67-47(46)36-64-49(60)43-27-16-17-28-44(43)50(61)66-45-29-18-15-20-39(45)35-55/h6-18,20-30,32,37-38,46-47H,19,33-34,36H2,1-5H3,(H,56,57,62)/t46-,47+,52-,69?/m0/s1.
What are the key properties of 1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate?
1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate has a molecular weight of 949.01 g/mol, XLogP of 9.30, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(2R,3S,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 87149607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).