2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid

C27H25FN6O7 — CID 11962788

IUPAC2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2c(F)cccc2C(=O)O)C2O[C@H](c3ccccc3)OC21
InChIInChI=1S/C27H25FN6O7/c1-2-29-27(37)33-22-18-23(31-12-30-22)34(13-32-18)24-21-20(40-26(41-21)14-7-4-3-5-8-14)17(39-24)11-38-19-15(25(35)36)9-6-10-16(19)28/h3-10,12-13,17,20-21,24,26H,2,11H2,1H3,(H,35,36)(H2,29,30,31,33,37)/t17?,20?,21?,24?,26-/m0/s1
InChIKeyLJGPZJNOCCYMLB-GZRDJQTQSA-N
MW564.53 g/mol
LogP3.26
Rot. Bonds8

About 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid

2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid (PubChem CID 11962788) has the molecular formula C27H25FN6O7 and a molecular weight of 564.53 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid
PubChem CID11962788
Molecular FormulaC27H25FN6O7
Molecular Weight564.53 g/mol
Exact Mass564.18
IUPAC Name2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2c(F)cccc2C(=O)O)C2O[C@H](c3ccccc3)OC21
InChIInChI=1S/C27H25FN6O7/c1-2-29-27(37)33-22-18-23(31-12-30-22)34(13-32-18)24-21-20(40-26(41-21)14-7-4-3-5-8-14)17(39-24)11-38-19-15(25(35)36)9-6-10-16(19)28/h3-10,12-13,17,20-21,24,26H,2,11H2,1H3,(H,35,36)(H2,29,30,31,33,37)/t17?,20?,21?,24?,26-/m0/s1
InChIKeyLJGPZJNOCCYMLB-GZRDJQTQSA-N
XLogP3.26
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.53
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid?
The IUPAC name of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid (CID 11962788) is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid?
The canonical SMILES for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2c(F)cccc2C(=O)O)C2O[C@H](c3ccccc3)OC21.
What is the InChIKey of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid?
The InChIKey is LJGPZJNOCCYMLB-GZRDJQTQSA-N. The full InChI is InChI=1S/C27H25FN6O7/c1-2-29-27(37)33-22-18-23(31-12-30-22)34(13-32-18)24-21-20(40-26(41-21)14-7-4-3-5-8-14)17(39-24)11-38-19-15(25(35)36)9-6-10-16(19)28/h3-10,12-13,17,20-21,24,26H,2,11H2,1H3,(H,35,36)(H2,29,30,31,33,37)/t17?,20?,21?,24?,26-/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid?
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid has a molecular weight of 564.53 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 11962788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).