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]methyl]pyridine-3-carboxylic acid

C29H28N8O7 — CID 11962544

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]methyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)NCc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C29H28N8O7/c1-2-30-29(41)36-24-20-25(34-14-33-24)37(15-35-20)27-23-21(42-19(43-23)11-10-16-7-4-3-5-8-16)22(44-27)26(38)32-13-18-17(28(39)40)9-6-12-31-18/h3-12,14-15,19,21-23,27H,2,13H2,1H3,(H,32,38)(H,39,40)(H2,30,33,34,36,41)/b11-10+/t19-,21?,22?,23?,27?/m0/s1
InChIKeyPABKZUXTSMCTGE-PQEJQONQSA-N
MW600.59 g/mol
LogP2.10
Rot. Bonds9

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]methyl]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]methyl]pyridine-3-carboxylic acid (PubChem CID 11962544) has the molecular formula C29H28N8O7 and a molecular weight of 600.59 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]methyl]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]methyl]pyridine-3-carboxylic acid
PubChem CID11962544
Molecular FormulaC29H28N8O7
Molecular Weight600.59 g/mol
Exact Mass600.21
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]methyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)NCc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C29H28N8O7/c1-2-30-29(41)36-24-20-25(34-14-33-24)37(15-35-20)27-23-21(42-19(43-23)11-10-16-7-4-3-5-8-16)22(44-27)26(38)32-13-18-17(28(39)40)9-6-12-31-18/h3-12,14-15,19,21-23,27H,2,13H2,1H3,(H,32,38)(H,39,40)(H2,30,33,34,36,41)/b11-10+/t19-,21?,22?,23?,27?/m0/s1
InChIKeyPABKZUXTSMCTGE-PQEJQONQSA-N
XLogP2.10
TPSA191.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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]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-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]pyridine-3-carboxylic acid (CID 11962544) 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]methyl]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]methyl]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]methyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)NCc2ncccc2C(=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]methyl]pyridine-3-carboxylic acid?
The InChIKey is PABKZUXTSMCTGE-PQEJQONQSA-N. The full InChI is InChI=1S/C29H28N8O7/c1-2-30-29(41)36-24-20-25(34-14-33-24)37(15-35-20)27-23-21(42-19(43-23)11-10-16-7-4-3-5-8-16)22(44-27)26(38)32-13-18-17(28(39)40)9-6-12-31-18/h3-12,14-15,19,21-23,27H,2,13H2,1H3,(H,32,38)(H,39,40)(H2,30,33,34,36,41)/b11-10+/t19-,21?,22?,23?,27?/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]methyl]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]methyl]pyridine-3-carboxylic acid has a molecular weight of 600.59 g/mol, XLogP of 2.10, 9 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]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11962544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).