8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione

C9H12N4O3 — CID 114403027

IUPAC8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione
SMILESCC(C)OCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C9H12N4O3/c1-4(2)16-3-5-10-6-7(11-5)12-9(15)13-8(6)14/h4H,3H2,1-2H3,(H3,10,11,12,13,14,15)
InChIKeyRDMBMPYZOGUHJM-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.14
Rot. Bonds3

About 8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione

8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione (PubChem CID 114403027) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione
PubChem CID114403027
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione
SMILESCC(C)OCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C9H12N4O3/c1-4(2)16-3-5-10-6-7(11-5)12-9(15)13-8(6)14/h4H,3H2,1-2H3,(H3,10,11,12,13,14,15)
InChIKeyRDMBMPYZOGUHJM-UHFFFAOYSA-N
XLogP-0.14
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
CID 115647659
8-propyl-3,7-dihydropurine-2,6-dione;hydrochloride
CID 162308882
8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione
CID 114402809
8-(3-amino-2-methoxypropyl)-3,7-dihydropurine-2,6-dione
CID 103154029
8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione
CID 114402156
8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione
CID 114402437
8-[(1S)-1-hydroxyethyl]-3,7-dihydropurine-2,6-dione
CID 104921170
8-(1-aminoethyl)-3,7-dihydropurine-2,6-dione
CID 114402270
8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione
CID 54052598
8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione
CID 114402204
2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid
CID 114401858

Frequently Asked Questions

What is the IUPAC name of 8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione (CID 114403027) is 8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione is CC(C)OCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of 8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is RDMBMPYZOGUHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-4(2)16-3-5-10-6-7(11-5)12-9(15)13-8(6)14/h4H,3H2,1-2H3,(H3,10,11,12,13,14,15).
What are the key properties of 8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione?
8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 224.22 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114403027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).