tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate

C52H54N4O8 — CID 118435049

IUPACtert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(COC2C(O)C(c3cn(COCc4ccccc4)c4c(OC)ncnc34)N(C(=O)OC(C)(C)C)C2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H54N4O8/c1-51(2,3)64-50(58)56-43(33-63-52(38-20-12-7-13-21-38,39-22-14-8-15-23-39)40-24-16-9-17-25-40)48(62-32-37-26-28-41(59-4)29-27-37)47(57)45(56)42-30-55(35-61-31-36-18-10-6-11-19-36)46-44(42)53-34-54-49(46)60-5/h6-30,34,43,45,47-48,57H,31-33,35H2,1-5H3
InChIKeyUKWNZXZXBXWPTJ-UHFFFAOYSA-N
MW863.02 g/mol
LogP9.24
Rot. Bonds16

About tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 118435049) has the molecular formula C52H54N4O8 and a molecular weight of 863.02 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate
PubChem CID118435049
Molecular FormulaC52H54N4O8
Molecular Weight863.02 g/mol
Exact Mass862.39
IUPAC Nametert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(COC2C(O)C(c3cn(COCc4ccccc4)c4c(OC)ncnc34)N(C(=O)OC(C)(C)C)C2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H54N4O8/c1-51(2,3)64-50(58)56-43(33-63-52(38-20-12-7-13-21-38,39-22-14-8-15-23-39)40-24-16-9-17-25-40)48(62-32-37-26-28-41(59-4)29-27-37)47(57)45(56)42-30-55(35-61-31-36-18-10-6-11-19-36)46-44(42)53-34-54-49(46)60-5/h6-30,34,43,45,47-48,57H,31-33,35H2,1-5H3
InChIKeyUKWNZXZXBXWPTJ-UHFFFAOYSA-N
XLogP9.24
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.02
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate (CID 118435049) is tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate is COc1ccc(COC2C(O)C(c3cn(COCc4ccccc4)c4c(OC)ncnc34)N(C(=O)OC(C)(C)C)C2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is UKWNZXZXBXWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N4O8/c1-51(2,3)64-50(58)56-43(33-63-52(38-20-12-7-13-21-38,39-22-14-8-15-23-39)40-24-16-9-17-25-40)48(62-32-37-26-28-41(59-4)29-27-37)47(57)45(56)42-30-55(35-61-31-36-18-10-6-11-19-36)46-44(42)53-34-54-49(46)60-5/h6-30,34,43,45,47-48,57H,31-33,35H2,1-5H3.
What are the key properties of tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 863.02 g/mol, XLogP of 9.24, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118435049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).