1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione

C24H41N5O3 — CID 58753385

IUPAC1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
SMILESC/C(CCCCCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)=N\O
InChIInChI=1S/C24H41N5O3/c1-20(26-32)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-29-23(30)21-22(25-19-27(21)2)28(3)24(29)31/h19,32H,4-18H2,1-3H3/b26-20+
InChIKeyHGNYRHQDVCLUCC-LHLOQNFPSA-N
MW447.62 g/mol
LogP4.75
Rot. Bonds16

About 1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione

1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 58753385) has the molecular formula C24H41N5O3 and a molecular weight of 447.62 g/mol. Its IUPAC name is 1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
PubChem CID58753385
Molecular FormulaC24H41N5O3
Molecular Weight447.62 g/mol
Exact Mass447.32
IUPAC Name1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
SMILESC/C(CCCCCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)=N\O
InChIInChI=1S/C24H41N5O3/c1-20(26-32)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-29-23(30)21-22(25-19-27(21)2)28(3)24(29)31/h19,32H,4-18H2,1-3H3/b26-20+
InChIKeyHGNYRHQDVCLUCC-LHLOQNFPSA-N
XLogP4.75
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione
CID 91989751
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844

Frequently Asked Questions

What is the IUPAC name of 1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione (CID 58753385) is 1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione is C/C(CCCCCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)=N\O.
What is the InChIKey of 1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is HGNYRHQDVCLUCC-LHLOQNFPSA-N. The full InChI is InChI=1S/C24H41N5O3/c1-20(26-32)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-29-23(30)21-22(25-19-27(21)2)28(3)24(29)31/h19,32H,4-18H2,1-3H3/b26-20+.
What are the key properties of 1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione?
1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 447.62 g/mol, XLogP of 4.75, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 58753385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).