2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid

C31H31N7O6 — CID 68744573

IUPAC2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CNC(=O)c2ccccc2C(=O)O)[C@H]2O[C@@H](C=Cc3ccccc3)OC12
InChIInChI=1S/C31H31N7O6/c1-2-32-31(42)37-27-24-28(35-16-34-27)38(17-36-24)22-14-19(15-33-29(39)20-10-6-7-11-21(20)30(40)41)25-26(22)44-23(43-25)13-12-18-8-4-3-5-9-18/h3-13,16-17,19,22-23,25-26H,2,14-15H2,1H3,(H,33,39)(H,40,41)(H2,32,34,35,37,42)/t19?,22?,23-,25-,26?/m1/s1
InChIKeyFZXHXTHTQVNLHU-XALDFVHOSA-N
MW597.63 g/mol
LogP3.48
Rot. Bonds9

About 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid

2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid (PubChem CID 68744573) has the molecular formula C31H31N7O6 and a molecular weight of 597.63 g/mol. Its IUPAC name is 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid
PubChem CID68744573
Molecular FormulaC31H31N7O6
Molecular Weight597.63 g/mol
Exact Mass597.23
IUPAC Name2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CC(CNC(=O)c2ccccc2C(=O)O)[C@H]2O[C@@H](C=Cc3ccccc3)OC12
InChIInChI=1S/C31H31N7O6/c1-2-32-31(42)37-27-24-28(35-16-34-27)38(17-36-24)22-14-19(15-33-29(39)20-10-6-7-11-21(20)30(40)41)25-26(22)44-23(43-25)13-12-18-8-4-3-5-9-18/h3-13,16-17,19,22-23,25-26H,2,14-15H2,1H3,(H,33,39)(H,40,41)(H2,32,34,35,37,42)/t19?,22?,23-,25-,26?/m1/s1
InChIKeyFZXHXTHTQVNLHU-XALDFVHOSA-N
XLogP3.48
TPSA169.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.63
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid (CID 68744573) is 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1CC(CNC(=O)c2ccccc2C(=O)O)[C@H]2O[C@@H](C=Cc3ccccc3)OC12.
What is the InChIKey of 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid?
The InChIKey is FZXHXTHTQVNLHU-XALDFVHOSA-N. The full InChI is InChI=1S/C31H31N7O6/c1-2-32-31(42)37-27-24-28(35-16-34-27)38(17-36-24)22-14-19(15-33-29(39)20-10-6-7-11-21(20)30(40)41)25-26(22)44-23(43-25)13-12-18-8-4-3-5-9-18/h3-13,16-17,19,22-23,25-26H,2,14-15H2,1H3,(H,33,39)(H,40,41)(H2,32,34,35,37,42)/t19?,22?,23-,25-,26?/m1/s1.
What are the key properties of 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid?
2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid has a molecular weight of 597.63 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 68744573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).