(2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid

C81H93N21O21 — CID 157300530

IUPAC(2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)N2CCCC[C@@H]2C(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)N2CCCC[C@H]2C(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)N2CCC[C@H](C(=O)O)C2)C2O[C@H](c3ccccc3)OC21
InChIInChI=1S/3C27H31N7O7/c2*1-2-28-27(38)32-22-19-23(30-13-29-22)34(14-31-19)24-21-20(40-26(41-21)15-8-4-3-5-9-15)17(39-24)12-18(35)33-11-7-6-10-16(33)25(36)37;1-2-28-27(38)32-22-19-23(30-13-29-22)34(14-31-19)24-21-20(40-26(41-21)15-7-4-3-5-8-15)17(39-24)11-18(35)33-10-6-9-16(12-33)25(36)37/h2*3-5,8-9,13-14,16-17,20-21,24,26H,2,6-7,10-12H2,1H3,(H,36,37)(H2,28,29,30,32,38);3-5,7-8,13-14,16-17,20-21,24,26H,2,6,9-12H2,1H3,(H,36,37)(H2,28,29,30,32,38)/t16-,17?,20?,21?,24?,26+;2*16-,17?,20?,21?,24?,26-/m100/s1
InChIKeyBBVRNZGQBZZTTA-FJEADQQASA-N
MW1696.76 g/mol
LogP6.47
Rot. Bonds21

About (2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid

(2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 157300530) has the molecular formula C81H93N21O21 and a molecular weight of 1696.76 g/mol. Its IUPAC name is (2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID157300530
Molecular FormulaC81H93N21O21
Molecular Weight1696.76 g/mol
Exact Mass1695.69
IUPAC Name(2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)N2CCCC[C@@H]2C(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)N2CCCC[C@H]2C(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)N2CCC[C@H](C(=O)O)C2)C2O[C@H](c3ccccc3)OC21
InChIInChI=1S/3C27H31N7O7/c2*1-2-28-27(38)32-22-19-23(30-13-29-22)34(14-31-19)24-21-20(40-26(41-21)15-8-4-3-5-9-15)17(39-24)12-18(35)33-11-7-6-10-16(33)25(36)37;1-2-28-27(38)32-22-19-23(30-13-29-22)34(14-31-19)24-21-20(40-26(41-21)15-7-4-3-5-8-15)17(39-24)11-18(35)33-10-6-9-16(12-33)25(36)37/h2*3-5,8-9,13-14,16-17,20-21,24,26H,2,6-7,10-12H2,1H3,(H,36,37)(H2,28,29,30,32,38);3-5,7-8,13-14,16-17,20-21,24,26H,2,6,9-12H2,1H3,(H,36,37)(H2,28,29,30,32,38)/t16-,17?,20?,21?,24?,26+;2*16-,17?,20?,21?,24?,26-/m100/s1
InChIKeyBBVRNZGQBZZTTA-FJEADQQASA-N
XLogP6.47
TPSA510.09 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001696.76
LogP ≤ 56.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Analyze (2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid (CID 157300530) is (2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)N2CCCC[C@@H]2C(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)N2CCCC[C@H]2C(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)N2CCC[C@H](C(=O)O)C2)C2O[C@H](c3ccccc3)OC21.
What is the InChIKey of (2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is BBVRNZGQBZZTTA-FJEADQQASA-N. The full InChI is InChI=1S/3C27H31N7O7/c2*1-2-28-27(38)32-22-19-23(30-13-29-22)34(14-31-19)24-21-20(40-26(41-21)15-8-4-3-5-9-15)17(39-24)12-18(35)33-11-7-6-10-16(33)25(36)37;1-2-28-27(38)32-22-19-23(30-13-29-22)34(14-31-19)24-21-20(40-26(41-21)15-7-4-3-5-8-15)17(39-24)11-18(35)33-10-6-9-16(12-33)25(36)37/h2*3-5,8-9,13-14,16-17,20-21,24,26H,2,6-7,10-12H2,1H3,(H,36,37)(H2,28,29,30,32,38);3-5,7-8,13-14,16-17,20-21,24,26H,2,6,9-12H2,1H3,(H,36,37)(H2,28,29,30,32,38)/t16-,17?,20?,21?,24?,26+;2*16-,17?,20?,21?,24?,26-/m100/s1.
What are the key properties of (2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid?
(2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 1696.76 g/mol, XLogP of 6.47, 21 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(2R)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-2-carboxylic acid;(3S)-1-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 157300530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).