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

C29H27FN6O7 — CID 11962200

IUPAC2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ccc(F)cc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C29H27FN6O7/c1-2-31-29(39)35-25-22-26(33-14-32-25)36(15-34-22)27-24-23(42-21(43-24)11-8-16-6-4-3-5-7-16)20(41-27)13-40-19-10-9-17(30)12-18(19)28(37)38/h3-12,14-15,20-21,23-24,27H,2,13H2,1H3,(H,37,38)(H2,31,32,33,35,39)/b11-8+/t20?,21-,23?,24?,27?/m0/s1
InChIKeyDEEPIAGDBHEPKF-VJAHEZMWSA-N
MW590.57 g/mol
LogP3.60
Rot. Bonds9

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

2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid (PubChem CID 11962200) has the molecular formula C29H27FN6O7 and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid
PubChem CID11962200
Molecular FormulaC29H27FN6O7
Molecular Weight590.57 g/mol
Exact Mass590.19
IUPAC Name2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ccc(F)cc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C29H27FN6O7/c1-2-31-29(39)35-25-22-26(33-14-32-25)36(15-34-22)27-24-23(42-21(43-24)11-8-16-6-4-3-5-7-16)20(41-27)13-40-19-10-9-17(30)12-18(19)28(37)38/h3-12,14-15,20-21,23-24,27H,2,13H2,1H3,(H,37,38)(H2,31,32,33,35,39)/b11-8+/t20?,21-,23?,24?,27?/m0/s1
InChIKeyDEEPIAGDBHEPKF-VJAHEZMWSA-N
XLogP3.60
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.57
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid?
The IUPAC name of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid (CID 11962200) is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ccc(F)cc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.
What is the InChIKey of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid?
The InChIKey is DEEPIAGDBHEPKF-VJAHEZMWSA-N. The full InChI is InChI=1S/C29H27FN6O7/c1-2-31-29(39)35-25-22-26(33-14-32-25)36(15-34-22)27-24-23(42-21(43-24)11-8-16-6-4-3-5-7-16)20(41-27)13-40-19-10-9-17(30)12-18(19)28(37)38/h3-12,14-15,20-21,23-24,27H,2,13H2,1H3,(H,37,38)(H2,31,32,33,35,39)/b11-8+/t20?,21-,23?,24?,27?/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid?
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid has a molecular weight of 590.57 g/mol, XLogP of 3.60, 9 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-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluorobenzoic acid is sourced from PubChem (CID 11962200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).