ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate

C29H33N7O7 — CID 91423442

IUPACethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)N2CCC[C@H]2C(=O)OCC)C2O[C@H](C=Cc3ccccc3)OC21
InChIInChI=1S/C29H33N7O7/c1-3-30-29(39)34-24-20-25(32-15-31-24)36(16-33-20)27-23-21(41-19(42-23)13-12-17-9-6-5-7-10-17)22(43-27)26(37)35-14-8-11-18(35)28(38)40-4-2/h5-7,9-10,12-13,15-16,18-19,21-23,27H,3-4,8,11,14H2,1-2H3,(H2,30,31,32,34,39)/t18-,19-,21?,22?,23?,27?/m0/s1
InChIKeyCIMZBPYRAXDLCL-QSPJPPEZSA-N
MW591.63 g/mol
LogP2.24
Rot. Bonds8

About ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 91423442) has the molecular formula C29H33N7O7 and a molecular weight of 591.63 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate
PubChem CID91423442
Molecular FormulaC29H33N7O7
Molecular Weight591.63 g/mol
Exact Mass591.24
IUPAC Nameethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)N2CCC[C@H]2C(=O)OCC)C2O[C@H](C=Cc3ccccc3)OC21
InChIInChI=1S/C29H33N7O7/c1-3-30-29(39)34-24-20-25(32-15-31-24)36(16-33-20)27-23-21(41-19(42-23)13-12-17-9-6-5-7-10-17)22(43-27)26(37)35-14-8-11-18(35)28(38)40-4-2/h5-7,9-10,12-13,15-16,18-19,21-23,27H,3-4,8,11,14H2,1-2H3,(H2,30,31,32,34,39)/t18-,19-,21?,22?,23?,27?/m0/s1
InChIKeyCIMZBPYRAXDLCL-QSPJPPEZSA-N
XLogP2.24
TPSA159.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylic acid
CID 91197341
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-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid
CID 91374766
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-fluorobenzoic acid
CID 91571968
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
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
[(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
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
2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid
CID 91499432
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate (CID 91423442) is ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate is CCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)N2CCC[C@H]2C(=O)OCC)C2O[C@H](C=Cc3ccccc3)OC21.
What is the InChIKey of ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is CIMZBPYRAXDLCL-QSPJPPEZSA-N. The full InChI is InChI=1S/C29H33N7O7/c1-3-30-29(39)34-24-20-25(32-15-31-24)36(16-33-20)27-23-21(41-19(42-23)13-12-17-9-6-5-7-10-17)22(43-27)26(37)35-14-8-11-18(35)28(38)40-4-2/h5-7,9-10,12-13,15-16,18-19,21-23,27H,3-4,8,11,14H2,1-2H3,(H2,30,31,32,34,39)/t18-,19-,21?,22?,23?,27?/m0/s1.
What are the key properties of ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 591.63 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91423442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).