1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione

C14H18N4O4 — CID 66693968

IUPAC1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione
SMILESC=C1OC(O)C1CCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C14H18N4O4/c1-8-9(13(20)22-8)5-4-6-18-12(19)10-11(15-7-16(10)2)17(3)14(18)21/h7,9,13,20H,1,4-6H2,2-3H3
InChIKeyCYXLRKUKMSUANF-UHFFFAOYSA-N
MW306.32 g/mol
LogP-0.31
Rot. Bonds4

About 1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione

1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 66693968) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID66693968
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione
SMILESC=C1OC(O)C1CCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C14H18N4O4/c1-8-9(13(20)22-8)5-4-6-18-12(19)10-11(15-7-16(10)2)17(3)14(18)21/h7,9,13,20H,1,4-6H2,2-3H3
InChIKeyCYXLRKUKMSUANF-UHFFFAOYSA-N
XLogP-0.31
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid
CID 175025506
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione (CID 66693968) is 1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione is C=C1OC(O)C1CCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is CYXLRKUKMSUANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-8-9(13(20)22-8)5-4-6-18-12(19)10-11(15-7-16(10)2)17(3)14(18)21/h7,9,13,20H,1,4-6H2,2-3H3.
What are the key properties of 1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 306.32 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 66693968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).