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

C32H33N7O7 — CID 91262982

IUPAC2-[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
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(CN(C)C(=O)Cc2ccccc2C(=O)O)C2O[C@H](C=Cc3ccccc3)OC21
InChIInChI=1S/C32H33N7O7/c1-3-33-32(43)37-28-25-29(35-17-34-28)39(18-36-25)30-27-26(45-24(46-27)14-13-19-9-5-4-6-10-19)22(44-30)16-38(2)23(40)15-20-11-7-8-12-21(20)31(41)42/h4-14,17-18,22,24,26-27,30H,3,15-16H2,1-2H3,(H,41,42)(H2,33,34,35,37,43)/t22?,24-,26?,27?,30?/m0/s1
InChIKeyHWXOYJSZVIZCAU-AZPHQPEWSA-N
MW627.66 g/mol
LogP3.09
Rot. Bonds10

About 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

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 (PubChem CID 91262982) has the molecular formula C32H33N7O7 and a molecular weight of 627.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID91262982
Molecular FormulaC32H33N7O7
Molecular Weight627.66 g/mol
Exact Mass627.24
IUPAC Name2-[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
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(CN(C)C(=O)Cc2ccccc2C(=O)O)C2O[C@H](C=Cc3ccccc3)OC21
InChIInChI=1S/C32H33N7O7/c1-3-33-32(43)37-28-25-29(35-17-34-28)39(18-36-25)30-27-26(45-24(46-27)14-13-19-9-5-4-6-10-19)22(44-30)16-38(2)23(40)15-20-11-7-8-12-21(20)31(41)42/h4-14,17-18,22,24,26-27,30H,3,15-16H2,1-2H3,(H,41,42)(H2,33,34,35,37,43)/t22?,24-,26?,27?,30?/m0/s1
InChIKeyHWXOYJSZVIZCAU-AZPHQPEWSA-N
XLogP3.09
TPSA170.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.66
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-[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]methyl-methylamino]-2-oxoethyl]benzoic acid
CID 59659021
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
ethyl 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]acetate
CID 59658937
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-[[(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
2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid
CID 59720340
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
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
[(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
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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1ncnc2c1ncn2C1OC(CN(C)C(=O)Cc2ccccc2C(=O)O)C2O[C@H](C=Cc3ccccc3)OC21.
What is the InChIKey of 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?
The InChIKey is HWXOYJSZVIZCAU-AZPHQPEWSA-N. The full InChI is InChI=1S/C32H33N7O7/c1-3-33-32(43)37-28-25-29(35-17-34-28)39(18-36-25)30-27-26(45-24(46-27)14-13-19-9-5-4-6-10-19)22(44-30)16-38(2)23(40)15-20-11-7-8-12-21(20)31(41)42/h4-14,17-18,22,24,26-27,30H,3,15-16H2,1-2H3,(H,41,42)(H2,33,34,35,37,43)/t22?,24-,26?,27?,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 627.66 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91262982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).