2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid

C27H26N8O7 — CID 11962543

IUPAC2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)NCc2ncccc2C(=O)O)C2O[C@H](c3ccccc3)OC21
InChIInChI=1S/C27H26N8O7/c1-2-28-27(39)34-21-17-22(32-12-31-21)35(13-33-17)24-20-18(41-26(42-20)14-7-4-3-5-8-14)19(40-24)23(36)30-11-16-15(25(37)38)9-6-10-29-16/h3-10,12-13,18-20,24,26H,2,11H2,1H3,(H,30,36)(H,37,38)(H2,28,31,32,34,39)/t18?,19?,20?,24?,26-/m0/s1
InChIKeyVZVKTSQGESPGLF-GBGNLSQLSA-N
MW574.55 g/mol
LogP1.76
Rot. Bonds8

About 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid

2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 11962543) has the molecular formula C27H26N8O7 and a molecular weight of 574.55 g/mol. Its IUPAC name is 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid
PubChem CID11962543
Molecular FormulaC27H26N8O7
Molecular Weight574.55 g/mol
Exact Mass574.19
IUPAC Name2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)NCc2ncccc2C(=O)O)C2O[C@H](c3ccccc3)OC21
InChIInChI=1S/C27H26N8O7/c1-2-28-27(39)34-21-17-22(32-12-31-21)35(13-33-17)24-20-18(41-26(42-20)14-7-4-3-5-8-14)19(40-24)23(36)30-11-16-15(25(37)38)9-6-10-29-16/h3-10,12-13,18-20,24,26H,2,11H2,1H3,(H,30,36)(H,37,38)(H2,28,31,32,34,39)/t18?,19?,20?,24?,26-/m0/s1
InChIKeyVZVKTSQGESPGLF-GBGNLSQLSA-N
XLogP1.76
TPSA191.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid (CID 11962543) is 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)NCc2ncccc2C(=O)O)C2O[C@H](c3ccccc3)OC21.
What is the InChIKey of 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is VZVKTSQGESPGLF-GBGNLSQLSA-N. The full InChI is InChI=1S/C27H26N8O7/c1-2-28-27(39)34-21-17-22(32-12-31-21)35(13-33-17)24-20-18(41-26(42-20)14-7-4-3-5-8-14)19(40-24)23(36)30-11-16-15(25(37)38)9-6-10-29-16/h3-10,12-13,18-20,24,26H,2,11H2,1H3,(H,30,36)(H,37,38)(H2,28,31,32,34,39)/t18?,19?,20?,24?,26-/m0/s1.
What are the key properties of 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid?
2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 574.55 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11962543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).