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

C52H54N4O8 — CID 118435215

IUPAC(2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CO[C@@H]2[C@@H](O)[C@](COC(c3ccccc3)(c3ccccc3)c3ccccc3)(C(C)(C)C)N(C(=O)O)[C@H]2c2cn(COCc3ccccc3)c3c(OC)ncnc23)cc1
InChIInChI=1S/C52H54N4O8/c1-50(2,3)51(33-64-52(38-20-12-7-13-21-38,39-22-14-8-15-23-39)40-24-16-9-17-25-40)47(57)46(63-32-37-26-28-41(60-4)29-27-37)44(56(51)49(58)59)42-30-55(35-62-31-36-18-10-6-11-19-36)45-43(42)53-34-54-48(45)61-5/h6-30,34,44,46-47,57H,31-33,35H2,1-5H3,(H,58,59)/t44-,46-,47+,51+/m0/s1
InChIKeyREXHBOPCXIEGBL-CBXNYDOHSA-N
MW863.02 g/mol
LogP9.40
Rot. Bonds16

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

(2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 118435215) has the molecular formula C52H54N4O8 and a molecular weight of 863.02 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID118435215
Molecular FormulaC52H54N4O8
Molecular Weight863.02 g/mol
Exact Mass862.39
IUPAC Name(2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CO[C@@H]2[C@@H](O)[C@](COC(c3ccccc3)(c3ccccc3)c3ccccc3)(C(C)(C)C)N(C(=O)O)[C@H]2c2cn(COCc3ccccc3)c3c(OC)ncnc23)cc1
InChIInChI=1S/C52H54N4O8/c1-50(2,3)51(33-64-52(38-20-12-7-13-21-38,39-22-14-8-15-23-39)40-24-16-9-17-25-40)47(57)46(63-32-37-26-28-41(60-4)29-27-37)44(56(51)49(58)59)42-30-55(35-62-31-36-18-10-6-11-19-36)45-43(42)53-34-54-48(45)61-5/h6-30,34,44,46-47,57H,31-33,35H2,1-5H3,(H,58,59)/t44-,46-,47+,51+/m0/s1
InChIKeyREXHBOPCXIEGBL-CBXNYDOHSA-N
XLogP9.40
TPSA137.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.02
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 (2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid (CID 118435215) is (2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid is COc1ccc(CO[C@@H]2[C@@H](O)[C@](COC(c3ccccc3)(c3ccccc3)c3ccccc3)(C(C)(C)C)N(C(=O)O)[C@H]2c2cn(COCc3ccccc3)c3c(OC)ncnc23)cc1.
What is the InChIKey of (2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is REXHBOPCXIEGBL-CBXNYDOHSA-N. The full InChI is InChI=1S/C52H54N4O8/c1-50(2,3)51(33-64-52(38-20-12-7-13-21-38,39-22-14-8-15-23-39)40-24-16-9-17-25-40)47(57)46(63-32-37-26-28-41(60-4)29-27-37)44(56(51)49(58)59)42-30-55(35-62-31-36-18-10-6-11-19-36)45-43(42)53-34-54-48(45)61-5/h6-30,34,44,46-47,57H,31-33,35H2,1-5H3,(H,58,59)/t44-,46-,47+,51+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid?
(2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 863.02 g/mol, XLogP of 9.40, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-tert-butyl-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118435215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).