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

C30H30N6O7 — CID 89324074

IUPAC2-[[(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
SMILESCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2C(=O)O)[C@@H]2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C30H30N6O7/c1-2-31-30(39)35-26-23-27(33-16-32-26)36(17-34-23)28-25-24(42-22(43-25)13-12-18-8-4-3-5-9-18)21(41-28)15-40-14-19-10-6-7-11-20(19)29(37)38/h3-13,16-17,21-22,24-25,28H,2,14-15H2,1H3,(H,37,38)(H2,31,32,33,35,39)/b13-12+/t21-,22+,24+,25?,28-/m1/s1
InChIKeyVKXVJRCAUBBWLF-BKMJPUDISA-N
MW586.61 g/mol
LogP3.60
Rot. Bonds10

About 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

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 (PubChem CID 89324074) has the molecular formula C30H30N6O7 and a molecular weight of 586.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID89324074
Molecular FormulaC30H30N6O7
Molecular Weight586.61 g/mol
Exact Mass586.22
IUPAC Name2-[[(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
SMILESCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2C(=O)O)[C@@H]2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C30H30N6O7/c1-2-31-30(39)35-26-23-27(33-16-32-26)36(17-34-23)28-25-24(42-22(43-25)13-12-18-8-4-3-5-9-18)21(41-28)15-40-14-19-10-6-7-11-20(19)29(37)38/h3-13,16-17,21-22,24-25,28H,2,14-15H2,1H3,(H,37,38)(H2,31,32,33,35,39)/b13-12+/t21-,22+,24+,25?,28-/m1/s1
InChIKeyVKXVJRCAUBBWLF-BKMJPUDISA-N
XLogP3.60
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.61
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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]-3-methylbenzoic acid
CID 11962240
2-[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]propan-2-yl]benzoic acid
CID 11962345
2-[2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-oxoethyl]benzoic acid
CID 91262982
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid
CID 91198678
ethyl 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate
CID 91475268
[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 90789598
1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea
CID 58992499
1-[9-[(2S,3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea
CID 170896661
[(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 11273179
[[(4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
CID 89133402
ethyl 2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate;ethyl 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]methoxymethyl]benzoate
CID 158331212
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2C(=O)O)[C@@H]2O[C@H](/C=C/c3ccccc3)OC21.
What is the InChIKey of 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?
The InChIKey is VKXVJRCAUBBWLF-BKMJPUDISA-N. The full InChI is InChI=1S/C30H30N6O7/c1-2-31-30(39)35-26-23-27(33-16-32-26)36(17-34-23)28-25-24(42-22(43-25)13-12-18-8-4-3-5-9-18)21(41-28)15-40-14-19-10-6-7-11-20(19)29(37)38/h3-13,16-17,21-22,24-25,28H,2,14-15H2,1H3,(H,37,38)(H2,31,32,33,35,39)/b13-12+/t21-,22+,24+,25?,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 586.61 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89324074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).