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

C27H27N7O7 — CID 16731378

IUPAC2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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](c3ccccc3)OC21
InChIInChI=1S/C27H27N7O7/c1-2-28-27(37)33-22-19-23(31-13-30-22)34(14-32-19)24-21-20(40-26(41-21)15-7-4-3-5-8-15)18(39-24)12-38-11-17-16(25(35)36)9-6-10-29-17/h3-10,13-14,18,20-21,24,26H,2,11-12H2,1H3,(H,35,36)(H2,28,30,31,33,37)/t18?,20?,21?,24?,26-/m0/s1
InChIKeySKQPLBNHZXGUSY-WWCKRUHCSA-N
MW561.56 g/mol
LogP2.66
Rot. Bonds9

About 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid (PubChem CID 16731378) has the molecular formula C27H27N7O7 and a molecular weight of 561.56 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]dioxol-6-yl]methoxymethyl]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]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid
PubChem CID16731378
Molecular FormulaC27H27N7O7
Molecular Weight561.56 g/mol
Exact Mass561.20
IUPAC Name2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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](c3ccccc3)OC21
InChIInChI=1S/C27H27N7O7/c1-2-28-27(37)33-22-19-23(31-13-30-22)34(14-32-19)24-21-20(40-26(41-21)15-7-4-3-5-8-15)18(39-24)12-38-11-17-16(25(35)36)9-6-10-29-17/h3-10,13-14,18,20-21,24,26H,2,11-12H2,1H3,(H,35,36)(H2,28,30,31,33,37)/t18?,20?,21?,24?,26-/m0/s1
InChIKeySKQPLBNHZXGUSY-WWCKRUHCSA-N
XLogP2.66
TPSA171.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 52.66
H-Bond Donors ≤ 53
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]dioxol-6-yl]methoxymethyl]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]dioxol-6-yl]methoxymethyl]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]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid (CID 16731378) is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-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-phenyl-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-phenyl-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](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]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid?
The InChIKey is SKQPLBNHZXGUSY-WWCKRUHCSA-N. The full InChI is InChI=1S/C27H27N7O7/c1-2-28-27(37)33-22-19-23(31-13-30-22)34(14-32-19)24-21-20(40-26(41-21)15-7-4-3-5-8-15)18(39-24)12-38-11-17-16(25(35)36)9-6-10-29-17/h3-10,13-14,18,20-21,24,26H,2,11-12H2,1H3,(H,35,36)(H2,28,30,31,33,37)/t18?,20?,21?,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]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid?
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid has a molecular weight of 561.56 g/mol, XLogP of 2.66, 9 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-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 16731378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).