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

C29H29N7O7 — CID 16730175

IUPAC2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C29H29N7O7/c1-2-30-29(39)35-25-22-26(33-15-32-25)36(16-34-22)27-24-23(42-21(43-24)11-10-17-7-4-3-5-8-17)20(41-27)14-40-13-19-18(28(37)38)9-6-12-31-19/h3-12,15-16,20-21,23-24,27H,2,13-14H2,1H3,(H,37,38)(H2,30,32,33,35,39)/b11-10+/t20?,21-,23?,24?,27?/m0/s1
InChIKeyWCJZXSNLXRWULH-UAJPBIFFSA-N
MW587.59 g/mol
LogP3.00
Rot. Bonds10

About 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]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]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid (PubChem CID 16730175) has the molecular formula C29H29N7O7 and a molecular weight of 587.59 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]dioxol-6-yl]methoxymethyl]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]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid
PubChem CID16730175
Molecular FormulaC29H29N7O7
Molecular Weight587.59 g/mol
Exact Mass587.21
IUPAC Name2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
InChIInChI=1S/C29H29N7O7/c1-2-30-29(39)35-25-22-26(33-15-32-25)36(16-34-22)27-24-23(42-21(43-24)11-10-17-7-4-3-5-8-17)20(41-27)14-40-13-19-18(28(37)38)9-6-12-31-19/h3-12,15-16,20-21,23-24,27H,2,13-14H2,1H3,(H,37,38)(H2,30,32,33,35,39)/b11-10+/t20?,21-,23?,24?,27?/m0/s1
InChIKeyWCJZXSNLXRWULH-UAJPBIFFSA-N
XLogP3.00
TPSA171.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 53.00
H-Bond Donors ≤ 53
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]dioxol-6-yl]methoxymethyl]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]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid (CID 16730175) is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]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]dioxol-6-yl]methoxymethyl]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]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2ncccc2C(=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]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid?
The InChIKey is WCJZXSNLXRWULH-UAJPBIFFSA-N. The full InChI is InChI=1S/C29H29N7O7/c1-2-30-29(39)35-25-22-26(33-15-32-25)36(16-34-22)27-24-23(42-21(43-24)11-10-17-7-4-3-5-8-17)20(41-27)14-40-13-19-18(28(37)38)9-6-12-31-19/h3-12,15-16,20-21,23-24,27H,2,13-14H2,1H3,(H,37,38)(H2,30,32,33,35,39)/b11-10+/t20?,21-,23?,24?,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]dioxol-6-yl]methoxymethyl]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]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid has a molecular weight of 587.59 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 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]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 16730175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).