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

C32H33FN6O5 — CID 59658855

IUPAC2-[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
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CCCc2c(F)cccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C32H33FN6O5/c1-2-34-32(42)38-29-26-30(36-17-35-29)39(18-37-26)24-16-20(10-6-11-21-22(31(40)41)12-7-13-23(21)33)27-28(24)44-25(43-27)15-14-19-8-4-3-5-9-19/h3-5,7-9,12-15,17-18,20,24-25,27-28H,2,6,10-11,16H2,1H3,(H,40,41)(H2,34,35,36,38,42)/b15-14+/t20?,24?,25-,27?,28?/m0/s1
InChIKeyXUZSXJUYTFGNDC-KJNIARBTSA-N
MW600.65 g/mol
LogP5.21
Rot. Bonds10

About 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

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 (PubChem CID 59658855) has the molecular formula C32H33FN6O5 and a molecular weight of 600.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59658855
Molecular FormulaC32H33FN6O5
Molecular Weight600.65 g/mol
Exact Mass600.25
IUPAC Name2-[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
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CCCc2c(F)cccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C32H33FN6O5/c1-2-34-32(42)38-29-26-30(36-17-35-29)39(18-37-26)24-16-20(10-6-11-21-22(31(40)41)12-7-13-23(21)33)27-28(24)44-25(43-27)15-14-19-8-4-3-5-9-19/h3-5,7-9,12-15,17-18,20,24-25,27-28H,2,6,10-11,16H2,1H3,(H,40,41)(H2,34,35,36,38,42)/b15-14+/t20?,24?,25-,27?,28?/m0/s1
InChIKeyXUZSXJUYTFGNDC-KJNIARBTSA-N
XLogP5.21
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1ncnc2c1ncn2C1CC(CCCc2c(F)cccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.
What is the InChIKey of 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?
The InChIKey is XUZSXJUYTFGNDC-KJNIARBTSA-N. The full InChI is InChI=1S/C32H33FN6O5/c1-2-34-32(42)38-29-26-30(36-17-35-29)39(18-37-26)24-16-20(10-6-11-21-22(31(40)41)12-7-13-23(21)33)27-28(24)44-25(43-27)15-14-19-8-4-3-5-9-19/h3-5,7-9,12-15,17-18,20,24-25,27-28H,2,6,10-11,16H2,1H3,(H,40,41)(H2,34,35,36,38,42)/b15-14+/t20?,24?,25-,27?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 600.65 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59658855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).