[(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

C35H29ClFN3O7 — CID 59842221

IUPAC[(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(Cl)ncnc43)[C@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H29ClFN3O7/c1-19-4-10-22(11-5-19)33(41)44-17-26-28(46-34(42)23-12-6-20(2)7-13-23)29(47-35(43)24-14-8-21(3)9-15-24)32(45-26)40-16-25(37)27-30(36)38-18-39-31(27)40/h4-16,18,26,28-29,32H,17H2,1-3H3/t26-,28-,29-,32-/m1/s1
InChIKeyCYKBGYTUWHVZBZ-DWCTZGTLSA-N
MW658.08 g/mol
LogP6.35
Rot. Bonds8

About [(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 59842221) has the molecular formula C35H29ClFN3O7 and a molecular weight of 658.08 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID59842221
Molecular FormulaC35H29ClFN3O7
Molecular Weight658.08 g/mol
Exact Mass657.17
IUPAC Name[(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(Cl)ncnc43)[C@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H29ClFN3O7/c1-19-4-10-22(11-5-19)33(41)44-17-26-28(46-34(42)23-12-6-20(2)7-13-23)29(47-35(43)24-14-8-21(3)9-15-24)32(45-26)40-16-25(37)27-30(36)38-18-39-31(27)40/h4-16,18,26,28-29,32H,17H2,1-3H3/t26-,28-,29-,32-/m1/s1
InChIKeyCYKBGYTUWHVZBZ-DWCTZGTLSA-N
XLogP6.35
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.08
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (CID 59842221) is [(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(Cl)ncnc43)[C@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is CYKBGYTUWHVZBZ-DWCTZGTLSA-N. The full InChI is InChI=1S/C35H29ClFN3O7/c1-19-4-10-22(11-5-19)33(41)44-17-26-28(46-34(42)23-12-6-20(2)7-13-23)29(47-35(43)24-14-8-21(3)9-15-24)32(45-26)40-16-25(37)27-30(36)38-18-39-31(27)40/h4-16,18,26,28-29,32H,17H2,1-3H3/t26-,28-,29-,32-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 658.08 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 59842221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).