[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate

C32H25ClFN3O5 — CID 142574979

IUPAC[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate
SMILESO=C(O[C@H](c1ccc2c(c1)CC2)[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H25ClFN3O5/c33-29-24-23(34)15-37(30(24)36-16-35-29)31-26(39)25(38)28(41-31)27(22-13-9-19-8-12-21(19)14-22)42-32(40)20-10-6-18(7-11-20)17-4-2-1-3-5-17/h1-7,9-11,13-16,25-28,31,38-39H,8,12H2/t25-,26+,27+,28-,31+/m0/s1
InChIKeyQGLWWXMCVGKYJM-JIDQCGGVSA-N
MW586.02 g/mol
LogP5.21
Rot. Bonds6

About [(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate

[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate (PubChem CID 142574979) has the molecular formula C32H25ClFN3O5 and a molecular weight of 586.02 g/mol. Its IUPAC name is [(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate
PubChem CID142574979
Molecular FormulaC32H25ClFN3O5
Molecular Weight586.02 g/mol
Exact Mass585.15
IUPAC Name[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate
SMILESO=C(O[C@H](c1ccc2c(c1)CC2)[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H25ClFN3O5/c33-29-24-23(34)15-37(30(24)36-16-35-29)31-26(39)25(38)28(41-31)27(22-13-9-19-8-12-21(19)14-22)42-32(40)20-10-6-18(7-11-20)17-4-2-1-3-5-17/h1-7,9-11,13-16,25-28,31,38-39H,8,12H2/t25-,26+,27+,28-,31+/m0/s1
InChIKeyQGLWWXMCVGKYJM-JIDQCGGVSA-N
XLogP5.21
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.02
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate with MolForge

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Related Compounds

[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135307447
[[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135307448
[(R)-(4-chlorophenyl)-[(2R,3R,4R)-3,4-diacetyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl] 4-phenylbenzoate
CID 167166531
(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane
CID 165085333
(2S,3S,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]oxolane-3,4-diol
CID 168792072
[(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
CID 135307416
[(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
[(R)-[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate
CID 122482693
[[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate
CID 122482695
4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-[(2S,3S,4R,5R)-5-[4-chloro-5-[2-tri(propan-2-yl)silylethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[5-ethynyl-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-5-[2-tri(propan-2-yl)silylethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;ethynyl-tri(propan-2-yl)silane;hydroxylamine;hydrochloride
CID 160626013
[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(3-oxobut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135318294
[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(3-oxobutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135317413

Frequently Asked Questions

What is the IUPAC name of [(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
The IUPAC name of [(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate (CID 142574979) is [(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate.
What is the SMILES notation for [(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
The canonical SMILES for [(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate is O=C(O[C@H](c1ccc2c(c1)CC2)[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
The InChIKey is QGLWWXMCVGKYJM-JIDQCGGVSA-N. The full InChI is InChI=1S/C32H25ClFN3O5/c33-29-24-23(34)15-37(30(24)36-16-35-29)31-26(39)25(38)28(41-31)27(22-13-9-19-8-12-21(19)14-22)42-32(40)20-10-6-18(7-11-20)17-4-2-1-3-5-17/h1-7,9-11,13-16,25-28,31,38-39H,8,12H2/t25-,26+,27+,28-,31+/m0/s1.
What are the key properties of [(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate has a molecular weight of 586.02 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate is sourced from PubChem (CID 142574979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).