2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid

C19H21N7O5 — CID 143324447

IUPAC2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CCC(COc2ncccc2C(=O)O)O1
InChIInChI=1S/C19H21N7O5/c1-2-20-19(29)25-15-14-16(23-9-22-15)26(10-24-14)13-6-5-11(31-13)8-30-17-12(18(27)28)4-3-7-21-17/h3-4,7,9-11,13H,2,5-6,8H2,1H3,(H,27,28)(H2,20,22,23,25,29)
InChIKeyKNJXNOCQIVDYKB-UHFFFAOYSA-N
MW427.42 g/mol
LogP1.82
Rot. Bonds7

About 2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid

2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 143324447) has the molecular formula C19H21N7O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID143324447
Molecular FormulaC19H21N7O5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Name2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1CCC(COc2ncccc2C(=O)O)O1
InChIInChI=1S/C19H21N7O5/c1-2-20-19(29)25-15-14-16(23-9-22-15)26(10-24-14)13-6-5-11(31-13)8-30-17-12(18(27)28)4-3-7-21-17/h3-4,7,9-11,13H,2,5-6,8H2,1H3,(H,27,28)(H2,20,22,23,25,29)
InChIKeyKNJXNOCQIVDYKB-UHFFFAOYSA-N
XLogP1.82
TPSA153.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[[2-ethyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
CID 91433594
2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
CID 154104965
2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid
CID 91170021
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]methoxy]-3-methylbenzoic acid
CID 11962240
2-[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]methoxy]propan-2-yl]benzoic acid
CID 11962345
3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
CID 11962382
2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid
CID 59720340
2-[[(2S,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
CID 89324074
2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid
CID 68744573
2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
CID 158198127
N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]octadecanamide
CID 139604638
N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide
CID 139604643

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid (CID 143324447) is 2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1CCC(COc2ncccc2C(=O)O)O1.
What is the InChIKey of 2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is KNJXNOCQIVDYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5/c1-2-20-19(29)25-15-14-16(23-9-22-15)26(10-24-14)13-6-5-11(31-13)8-30-17-12(18(27)28)4-3-7-21-17/h3-4,7,9-11,13H,2,5-6,8H2,1H3,(H,27,28)(H2,20,22,23,25,29).
What are the key properties of 2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid?
2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 427.42 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 143324447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).