N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide

C23H30N6O4 — CID 118366969

IUPACN-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
SMILESO=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIInChI=1S/C23H30N6O4/c30-15-17-6-5-7-18(14-17)21-25-22(28-10-12-33-13-11-28)20-23(26-21)29(16-24-20)9-4-2-1-3-8-19(31)27-32/h5-7,14,16,30,32H,1-4,8-13,15H2,(H,27,31)
InChIKeyJBFFDSGEOZGWCK-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.28
Rot. Bonds10

About N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide

N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide (PubChem CID 118366969) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide.

Molecular Properties

Compound NameN-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
PubChem CID118366969
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC NameN-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
SMILESO=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO
InChIInChI=1S/C23H30N6O4/c30-15-17-6-5-7-18(14-17)21-25-22(28-10-12-33-13-11-28)20-23(26-21)29(16-24-20)9-4-2-1-3-8-19(31)27-32/h5-7,14,16,30,32H,1-4,8-13,15H2,(H,27,31)
InChIKeyJBFFDSGEOZGWCK-UHFFFAOYSA-N
XLogP2.28
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide?
The IUPAC name of N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide (CID 118366969) is N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide.
What is the SMILES notation for N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide?
The canonical SMILES for N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide is O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21)NO.
What is the InChIKey of N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide?
The InChIKey is JBFFDSGEOZGWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c30-15-17-6-5-7-18(14-17)21-25-22(28-10-12-33-13-11-28)20-23(26-21)29(16-24-20)9-4-2-1-3-8-19(31)27-32/h5-7,14,16,30,32H,1-4,8-13,15H2,(H,27,31).
What are the key properties of N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide?
N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide has a molecular weight of 454.53 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide is sourced from PubChem (CID 118366969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).