4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C28H24N6O5 — CID 90931088

IUPAC4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCn1c(OCC[C@]23C[C@H](O)[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c4ccccc34)c2O)nc2cncnc21
InChIInChI=1S/C28H24N6O5/c1-27-20(35)11-28(39-27,9-10-38-26-32-18-13-30-14-31-23(18)33(26)2)22-21(27)24(36)34(25(22)37)19-8-7-15(12-29)16-5-3-4-6-17(16)19/h3-8,13-14,20,35-37H,9-11H2,1-2H3/t20-,27-,28+/m0/s1
InChIKeyUTDXTOSKLYVZQT-XNZIZSAOSA-N
MW524.54 g/mol
LogP3.26
Rot. Bonds5

About 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 90931088) has the molecular formula C28H24N6O5 and a molecular weight of 524.54 g/mol. Its IUPAC name is 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID90931088
Molecular FormulaC28H24N6O5
Molecular Weight524.54 g/mol
Exact Mass524.18
IUPAC Name4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCn1c(OCC[C@]23C[C@H](O)[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c4ccccc34)c2O)nc2cncnc21
InChIInChI=1S/C28H24N6O5/c1-27-20(35)11-28(39-27,9-10-38-26-32-18-13-30-14-31-23(18)33(26)2)22-21(27)24(36)34(25(22)37)19-8-7-15(12-29)16-5-3-4-6-17(16)19/h3-8,13-14,20,35-37H,9-11H2,1-2H3/t20-,27-,28+/m0/s1
InChIKeyUTDXTOSKLYVZQT-XNZIZSAOSA-N
XLogP3.26
TPSA151.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 90931088) is 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is Cn1c(OCC[C@]23C[C@H](O)[C@](C)(O2)c2c3c(O)n(-c3ccc(C#N)c4ccccc34)c2O)nc2cncnc21.
What is the InChIKey of 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is UTDXTOSKLYVZQT-XNZIZSAOSA-N. The full InChI is InChI=1S/C28H24N6O5/c1-27-20(35)11-28(39-27,9-10-38-26-32-18-13-30-14-31-23(18)33(26)2)22-21(27)24(36)34(25(22)37)19-8-7-15(12-29)16-5-3-4-6-17(16)19/h3-8,13-14,20,35-37H,9-11H2,1-2H3/t20-,27-,28+/m0/s1.
What are the key properties of 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 524.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90931088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).