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

C30H27FN6O7 — CID 11962791

IUPAC2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid
SMILESO=C(Nc1ncnc2c1ncn2C1OC(COc2c(F)cccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21)NC1CC1
InChIInChI=1S/C30H27FN6O7/c31-19-8-4-7-18(29(38)39)23(19)41-13-20-24-25(44-21(43-24)12-9-16-5-2-1-3-6-16)28(42-20)37-15-34-22-26(32-14-33-27(22)37)36-30(40)35-17-10-11-17/h1-9,12,14-15,17,20-21,24-25,28H,10-11,13H2,(H,38,39)(H2,32,33,35,36,40)/b12-9+/t20?,21-,24?,25?,28?/m0/s1
InChIKeyGMKAQBBHIOFJFD-FVBAVLJFSA-N
MW602.58 g/mol
LogP3.75
Rot. Bonds9

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

2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid (PubChem CID 11962791) has the molecular formula C30H27FN6O7 and a molecular weight of 602.58 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid
PubChem CID11962791
Molecular FormulaC30H27FN6O7
Molecular Weight602.58 g/mol
Exact Mass602.19
IUPAC Name2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid
SMILESO=C(Nc1ncnc2c1ncn2C1OC(COc2c(F)cccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21)NC1CC1
InChIInChI=1S/C30H27FN6O7/c31-19-8-4-7-18(29(38)39)23(19)41-13-20-24-25(44-21(43-24)12-9-16-5-2-1-3-6-16)28(42-20)37-15-34-22-26(32-14-33-27(22)37)36-30(40)35-17-10-11-17/h1-9,12,14-15,17,20-21,24-25,28H,10-11,13H2,(H,38,39)(H2,32,33,35,36,40)/b12-9+/t20?,21-,24?,25?,28?/m0/s1
InChIKeyGMKAQBBHIOFJFD-FVBAVLJFSA-N
XLogP3.75
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.58
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-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-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid (CID 11962791) is 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-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-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-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-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid is O=C(Nc1ncnc2c1ncn2C1OC(COc2c(F)cccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21)NC1CC1.
What is the InChIKey of 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid?
The InChIKey is GMKAQBBHIOFJFD-FVBAVLJFSA-N. The full InChI is InChI=1S/C30H27FN6O7/c31-19-8-4-7-18(29(38)39)23(19)41-13-20-24-25(44-21(43-24)12-9-16-5-2-1-3-6-16)28(42-20)37-15-34-22-26(32-14-33-27(22)37)36-30(40)35-17-10-11-17/h1-9,12,14-15,17,20-21,24-25,28H,10-11,13H2,(H,38,39)(H2,32,33,35,36,40)/b12-9+/t20?,21-,24?,25?,28?/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid?
2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid has a molecular weight of 602.58 g/mol, XLogP of 3.75, 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-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 11962791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).