2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate

C44H36N4O8 — CID 87149627

IUPAC2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate
SMILESCONc1ccn([C@@]2(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](O)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccccc3C#N)O2)c(=O)n1
InChIInChI=1S/C44H36N4O8/c1-53-47-39-25-26-48(42(52)46-39)43(44(31-16-5-2-6-17-31,32-18-7-3-8-19-32)33-20-9-4-10-21-33)27-36(49)38(56-43)29-54-40(50)34-22-12-13-23-35(34)41(51)55-37-24-14-11-15-30(37)28-45/h2-26,36,38,49H,27,29H2,1H3,(H,46,47,52)/t36-,38+,43-/m0/s1
InChIKeyZHZMNUDXOBAPMF-ZCFPKRHHSA-N
MW748.79 g/mol
LogP6.00
Rot. Bonds12

About 2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate

2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate (PubChem CID 87149627) has the molecular formula C44H36N4O8 and a molecular weight of 748.79 g/mol. Its IUPAC name is 2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate
PubChem CID87149627
Molecular FormulaC44H36N4O8
Molecular Weight748.79 g/mol
Exact Mass748.25
IUPAC Name2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate
SMILESCONc1ccn([C@@]2(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](O)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccccc3C#N)O2)c(=O)n1
InChIInChI=1S/C44H36N4O8/c1-53-47-39-25-26-48(42(52)46-39)43(44(31-16-5-2-6-17-31,32-18-7-3-8-19-32)33-20-9-4-10-21-33)27-36(49)38(56-43)29-54-40(50)34-22-12-13-23-35(34)41(51)55-37-24-14-11-15-30(37)28-45/h2-26,36,38,49H,27,29H2,1H3,(H,46,47,52)/t36-,38+,43-/m0/s1
InChIKeyZHZMNUDXOBAPMF-ZCFPKRHHSA-N
XLogP6.00
TPSA162.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.79
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate (CID 87149627) is 2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate is CONc1ccn([C@@]2(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](O)[C@@H](COC(=O)c3ccccc3C(=O)Oc3ccccc3C#N)O2)c(=O)n1.
What is the InChIKey of 2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate?
The InChIKey is ZHZMNUDXOBAPMF-ZCFPKRHHSA-N. The full InChI is InChI=1S/C44H36N4O8/c1-53-47-39-25-26-48(42(52)46-39)43(44(31-16-5-2-6-17-31,32-18-7-3-8-19-32)33-20-9-4-10-21-33)27-36(49)38(56-43)29-54-40(50)34-22-12-13-23-35(34)41(51)55-37-24-14-11-15-30(37)28-45/h2-26,36,38,49H,27,29H2,1H3,(H,46,47,52)/t36-,38+,43-/m0/s1.
What are the key properties of 2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate?
2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate has a molecular weight of 748.79 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-cyanophenyl) 1-O-[[(2R,3S,5S)-3-hydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]-5-trityloxolan-2-yl]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 87149627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).