2-[[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 68742922

IUPAC2-[[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(C(OC)c2ncccc2C(=O)O)C2OC(c3ccccc3)OC21
InChIInChI=1S/C27H27N7O7/c1-3-28-27(37)33-22-17-23(31-12-30-22)34(13-32-17)24-21-20(40-26(41-21)14-8-5-4-6-9-14)19(39-24)18(38-2)16-15(25(35)36)10-7-11-29-16/h4-13,18-21,24,26H,3H2,1-2H3,(H,35,36)(H2,28,30,31,33,37)
InChIKeyUDHTVWSUOUHGBO-UHFFFAOYSA-N
MW561.56 g/mol
LogP2.83
Rot. Bonds8

About 2-[[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-[[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 68742922) has the molecular formula C27H27N7O7 and a molecular weight of 561.56 g/mol. Its IUPAC name is 2-[[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-[[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 CID68742922
Molecular FormulaC27H27N7O7
Molecular Weight561.56 g/mol
Exact Mass561.20
IUPAC Name2-[[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(C(OC)c2ncccc2C(=O)O)C2OC(c3ccccc3)OC21
InChIInChI=1S/C27H27N7O7/c1-3-28-27(37)33-22-17-23(31-12-30-22)34(13-32-17)24-21-20(40-26(41-21)14-8-5-4-6-9-14)19(39-24)18(38-2)16-15(25(35)36)10-7-11-29-16/h4-13,18-21,24,26H,3H2,1-2H3,(H,35,36)(H2,28,30,31,33,37)
InChIKeyUDHTVWSUOUHGBO-UHFFFAOYSA-N
XLogP2.83
TPSA171.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[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-[[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-[[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 68742922) is 2-[[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-[[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-[[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(C(OC)c2ncccc2C(=O)O)C2OC(c3ccccc3)OC21.
What is the InChIKey of 2-[[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 UDHTVWSUOUHGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O7/c1-3-28-27(37)33-22-17-23(31-12-30-22)34(13-32-17)24-21-20(40-26(41-21)14-8-5-4-6-9-14)19(39-24)18(38-2)16-15(25(35)36)10-7-11-29-16/h4-13,18-21,24,26H,3H2,1-2H3,(H,35,36)(H2,28,30,31,33,37).
What are the key properties of 2-[[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-[[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 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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 68742922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).