2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid

C31H31FN6O5 — CID 59659028

IUPAC2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CCc2c(F)cccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C31H31FN6O5/c1-2-33-31(41)37-28-25-29(35-16-34-28)38(17-36-25)23-15-19(12-13-20-21(30(39)40)9-6-10-22(20)32)26-27(23)43-24(42-26)14-11-18-7-4-3-5-8-18/h3-11,14,16-17,19,23-24,26-27H,2,12-13,15H2,1H3,(H,39,40)(H2,33,34,35,37,41)/b14-11+/t19?,23?,24-,26?,27?/m0/s1
InChIKeyXGROUVGHUDBYAG-TXDMQYRPSA-N
MW586.62 g/mol
LogP4.82
Rot. Bonds9

About 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid

2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid (PubChem CID 59659028) has the molecular formula C31H31FN6O5 and a molecular weight of 586.62 g/mol. Its IUPAC name is 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid
PubChem CID59659028
Molecular FormulaC31H31FN6O5
Molecular Weight586.62 g/mol
Exact Mass586.23
IUPAC Name2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CCc2c(F)cccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C31H31FN6O5/c1-2-33-31(41)37-28-25-29(35-16-34-28)38(17-36-25)23-15-19(12-13-20-21(30(39)40)9-6-10-22(20)32)26-27(23)43-24(42-26)14-11-18-7-4-3-5-8-18/h3-11,14,16-17,19,23-24,26-27H,2,12-13,15H2,1H3,(H,39,40)(H2,33,34,35,37,41)/b14-11+/t19?,23?,24-,26?,27?/m0/s1
InChIKeyXGROUVGHUDBYAG-TXDMQYRPSA-N
XLogP4.82
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid with MolForge

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Related Compounds

2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]-3-fluorobenzoic acid
CID 59658855
2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid
CID 68744573
2-[2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]-2-oxoethyl]benzoic acid
CID 59659021
2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid
CID 161315527
2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
CID 59658897
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-fluorobenzoic acid
CID 91571968
2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid;2-[3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propyl]pyridine-3-carboxylic acid
CID 160969283
2-[[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetyl]amino]-3-fluorobenzoic acid
CID 59439338
2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid
CID 59720340
methyl 3-[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
CID 69330522
2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopentane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
CID 160642913
2-[[(2S,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
CID 89324074

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid?
The IUPAC name of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid (CID 59659028) is 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1CC(CCc2c(F)cccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.
What is the InChIKey of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid?
The InChIKey is XGROUVGHUDBYAG-TXDMQYRPSA-N. The full InChI is InChI=1S/C31H31FN6O5/c1-2-33-31(41)37-28-25-29(35-16-34-28)38(17-36-25)23-15-19(12-13-20-21(30(39)40)9-6-10-22(20)32)26-27(23)43-24(42-26)14-11-18-7-4-3-5-8-18/h3-11,14,16-17,19,23-24,26-27H,2,12-13,15H2,1H3,(H,39,40)(H2,33,34,35,37,41)/b14-11+/t19?,23?,24-,26?,27?/m0/s1.
What are the key properties of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid?
2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid has a molecular weight of 586.62 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluorobenzoic acid is sourced from PubChem (CID 59659028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).