[(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate

C36H32Cl2N4O9 — CID 148933498

IUPAC[(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2cc(CCO)c3c(NO)ncnc32)O[C@@H]1[C@H](OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H32Cl2N4O9/c1-19(44)48-31-30(50-35(32(31)49-20(2)45)42-17-25(14-15-43)28-33(41-47)39-18-40-34(28)42)29(24-12-13-26(37)27(38)16-24)51-36(46)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-13,16-18,29-32,35,43,47H,14-15H2,1-2H3,(H,39,40,41)/t29-,30-,31-,32-,35-/m1/s1
InChIKeyPMKFPLWCEJTBDY-PVEIOGNQSA-N
MW735.58 g/mol
LogP6.10
Rot. Bonds11

About [(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate

[(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate (PubChem CID 148933498) has the molecular formula C36H32Cl2N4O9 and a molecular weight of 735.58 g/mol. Its IUPAC name is [(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate
PubChem CID148933498
Molecular FormulaC36H32Cl2N4O9
Molecular Weight735.58 g/mol
Exact Mass734.15
IUPAC Name[(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2cc(CCO)c3c(NO)ncnc32)O[C@@H]1[C@H](OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H32Cl2N4O9/c1-19(44)48-31-30(50-35(32(31)49-20(2)45)42-17-25(14-15-43)28-33(41-47)39-18-40-34(28)42)29(24-12-13-26(37)27(38)16-24)51-36(46)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-13,16-18,29-32,35,43,47H,14-15H2,1-2H3,(H,39,40,41)/t29-,30-,31-,32-,35-/m1/s1
InChIKeyPMKFPLWCEJTBDY-PVEIOGNQSA-N
XLogP6.10
TPSA171.33 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.58
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate?
The IUPAC name of [(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate (CID 148933498) is [(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate.
What is the SMILES notation for [(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate?
The canonical SMILES for [(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2cc(CCO)c3c(NO)ncnc32)O[C@@H]1[C@H](OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate?
The InChIKey is PMKFPLWCEJTBDY-PVEIOGNQSA-N. The full InChI is InChI=1S/C36H32Cl2N4O9/c1-19(44)48-31-30(50-35(32(31)49-20(2)45)42-17-25(14-15-43)28-33(41-47)39-18-40-34(28)42)29(24-12-13-26(37)27(38)16-24)51-36(46)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-13,16-18,29-32,35,43,47H,14-15H2,1-2H3,(H,39,40,41)/t29-,30-,31-,32-,35-/m1/s1.
What are the key properties of [(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate?
[(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate has a molecular weight of 735.58 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(hydroxyamino)-5-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate is sourced from PubChem (CID 148933498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).