1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione

C14H22N4O3 — CID 54470110

IUPAC1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
SMILESC[C@@H](O)CCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C14H22N4O3/c1-10(19)7-5-4-6-8-18-13(20)11-12(15-9-16(11)2)17(3)14(18)21/h9-10,19H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyXHSVMDOOUYTASR-SNVBAGLBSA-N
MW294.36 g/mol
LogP0.37
Rot. Bonds6

About 1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione

1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 54470110) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
PubChem CID54470110
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
SMILESC[C@@H](O)CCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C14H22N4O3/c1-10(19)7-5-4-6-8-18-13(20)11-12(15-9-16(11)2)17(3)14(18)21/h9-10,19H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyXHSVMDOOUYTASR-SNVBAGLBSA-N
XLogP0.37
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
CID 525001
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
CID 54003857
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
CID 10068289
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[5-hydroxy-6-(undecylamino)hexyl]-3,7-dimethylpurine-2,6-dione
CID 18004837

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione (CID 54470110) is 1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione is C[C@@H](O)CCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is XHSVMDOOUYTASR-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(19)7-5-4-6-8-18-13(20)11-12(15-9-16(11)2)17(3)14(18)21/h9-10,19H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of 1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione?
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 294.36 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 54470110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).