[(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C27H23ClIN3O5 — CID 118392955

IUPAC[(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2OC(n3cc(I)c4c(Cl)ncnc43)CC2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H23ClIN3O5/c1-15-3-7-17(8-4-15)26(33)35-13-21-20(37-27(34)18-9-5-16(2)6-10-18)11-22(36-21)32-12-19(29)23-24(28)30-14-31-25(23)32/h3-10,12,14,20-22H,11,13H2,1-2H3/t20?,21-,22?/m1/s1
InChIKeyVWGDWAFUTMNXBM-ATKRNPRHSA-N
MW631.85 g/mol
LogP5.68
Rot. Bonds6

About [(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 118392955) has the molecular formula C27H23ClIN3O5 and a molecular weight of 631.85 g/mol. Its IUPAC name is [(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID118392955
Molecular FormulaC27H23ClIN3O5
Molecular Weight631.85 g/mol
Exact Mass631.04
IUPAC Name[(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2OC(n3cc(I)c4c(Cl)ncnc43)CC2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H23ClIN3O5/c1-15-3-7-17(8-4-15)26(33)35-13-21-20(37-27(34)18-9-5-16(2)6-10-18)11-22(36-21)32-12-19(29)23-24(28)30-14-31-25(23)32/h3-10,12,14,20-22H,11,13H2,1-2H3/t20?,21-,22?/m1/s1
InChIKeyVWGDWAFUTMNXBM-ATKRNPRHSA-N
XLogP5.68
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.85
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389459
[(2S,3R,5S)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170630455
[(2R,3S,5R)-5-[2-amino-4-chloro-5-(3-chloropropyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 102311369
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-purin-9-yloxolan-2-yl]methyl 4-methylbenzoate
CID 54082596
[(2R,3S,5R)-5-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389441
[3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
CID 58935286
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 153394971
[(2R,3S,5S)-5-(2,6-dichloropurin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22839121
[(2R,3S,5R)-5-[4-chloro-5-(2-hydroxyethyl)-2-methylsulfinylpyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10675253
[(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 11556497
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 66761339

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 118392955) is [(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2OC(n3cc(I)c4c(Cl)ncnc43)CC2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is VWGDWAFUTMNXBM-ATKRNPRHSA-N. The full InChI is InChI=1S/C27H23ClIN3O5/c1-15-3-7-17(8-4-15)26(33)35-13-21-20(37-27(34)18-9-5-16(2)6-10-18)11-22(36-21)32-12-19(29)23-24(28)30-14-31-25(23)32/h3-10,12,14,20-22H,11,13H2,1-2H3/t20?,21-,22?/m1/s1.
What are the key properties of [(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 631.85 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 118392955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).