1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide

C26H22F2N8O6 — CID 59087244

IUPAC1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide
SMILESNc1ncnc2c1ncn2[C@@H]1OC(CNC(=O)c2c(F)ccc(F)c2C(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H22F2N8O6/c27-12-4-5-13(28)17(25(41)35-14-3-1-2-10-11(14)6-30-23(10)39)16(12)24(40)31-7-15-19(37)20(38)26(42-15)36-9-34-18-21(29)32-8-33-22(18)36/h1-5,8-9,15,19-20,26,37-38H,6-7H2,(H,30,39)(H,31,40)(H,35,41)(H2,29,32,33)/t15?,19-,20-,26-/m1/s1
InChIKeyJQGXQFPUFPVENG-CEHDMWKYSA-N
MW580.51 g/mol
LogP0.23
Rot. Bonds6

About 1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide

1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide (PubChem CID 59087244) has the molecular formula C26H22F2N8O6 and a molecular weight of 580.51 g/mol. Its IUPAC name is 1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide
PubChem CID59087244
Molecular FormulaC26H22F2N8O6
Molecular Weight580.51 g/mol
Exact Mass580.16
IUPAC Name1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide
SMILESNc1ncnc2c1ncn2[C@@H]1OC(CNC(=O)c2c(F)ccc(F)c2C(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H22F2N8O6/c27-12-4-5-13(28)17(25(41)35-14-3-1-2-10-11(14)6-30-23(10)39)16(12)24(40)31-7-15-19(37)20(38)26(42-15)36-9-34-18-21(29)32-8-33-22(18)36/h1-5,8-9,15,19-20,26,37-38H,6-7H2,(H,30,39)(H,31,40)(H,35,41)(H2,29,32,33)/t15?,19-,20-,26-/m1/s1
InChIKeyJQGXQFPUFPVENG-CEHDMWKYSA-N
XLogP0.23
TPSA206.61 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide (CID 59087244) is 1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide is Nc1ncnc2c1ncn2[C@@H]1OC(CNC(=O)c2c(F)ccc(F)c2C(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide?
The InChIKey is JQGXQFPUFPVENG-CEHDMWKYSA-N. The full InChI is InChI=1S/C26H22F2N8O6/c27-12-4-5-13(28)17(25(41)35-14-3-1-2-10-11(14)6-30-23(10)39)16(12)24(40)31-7-15-19(37)20(38)26(42-15)36-9-34-18-21(29)32-8-33-22(18)36/h1-5,8-9,15,19-20,26,37-38H,6-7H2,(H,30,39)(H,31,40)(H,35,41)(H2,29,32,33)/t15?,19-,20-,26-/m1/s1.
What are the key properties of 1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide?
1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide has a molecular weight of 580.51 g/mol, XLogP of 0.23, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3,6-difluoro-2-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 59087244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).