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

C28H26N8O7 — CID 11962630

IUPAC2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)Nc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C28H26N8O7/c1-2-29-28(40)35-23-18-24(32-13-31-23)36(14-33-18)26-21-19(41-17(42-21)11-10-15-7-4-3-5-8-15)20(43-26)25(37)34-22-16(27(38)39)9-6-12-30-22/h3-14,17,19-21,26H,2H2,1H3,(H,38,39)(H,30,34,37)(H2,29,31,32,35,40)/b11-10+/t17-,19?,20?,21?,26?/m0/s1
InChIKeyZZLALAKUZMDHIN-ARKJZFQXSA-N
MW586.57 g/mol
LogP2.42
Rot. Bonds8

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

2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 11962630) has the molecular formula C28H26N8O7 and a molecular weight of 586.57 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID11962630
Molecular FormulaC28H26N8O7
Molecular Weight586.57 g/mol
Exact Mass586.19
IUPAC Name2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)Nc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C28H26N8O7/c1-2-29-28(40)35-23-18-24(32-13-31-23)36(14-33-18)26-21-19(41-17(42-21)11-10-15-7-4-3-5-8-15)20(43-26)25(37)34-22-16(27(38)39)9-6-12-30-22/h3-14,17,19-21,26H,2H2,1H3,(H,38,39)(H,30,34,37)(H2,29,31,32,35,40)/b11-10+/t17-,19?,20?,21?,26?/m0/s1
InChIKeyZZLALAKUZMDHIN-ARKJZFQXSA-N
XLogP2.42
TPSA191.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid (CID 11962630) is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)Nc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.
What is the InChIKey of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is ZZLALAKUZMDHIN-ARKJZFQXSA-N. The full InChI is InChI=1S/C28H26N8O7/c1-2-29-28(40)35-23-18-24(32-13-31-23)36(14-33-18)26-21-19(41-17(42-21)11-10-15-7-4-3-5-8-15)20(43-26)25(37)34-22-16(27(38)39)9-6-12-30-22/h3-14,17,19-21,26H,2H2,1H3,(H,38,39)(H,30,34,37)(H2,29,31,32,35,40)/b11-10+/t17-,19?,20?,21?,26?/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid?
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 586.57 g/mol, XLogP of 2.42, 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-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 11962630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).