9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one

C15H23N4O4+ — CID 169300063

IUPAC9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
SMILESCn1c[n+](C2CC(O)C(COC(C)(C)C)O2)c2nc[nH]c(=O)c21
InChIInChI=1S/C15H22N4O4/c1-15(2,3)22-6-10-9(20)5-11(23-10)19-8-18(4)12-13(19)16-7-17-14(12)21/h7-11,20H,5-6H2,1-4H3/p+1
InChIKeySYLVLWCJNFLUNJ-UHFFFAOYSA-O
MW323.37 g/mol
LogP0.01
Rot. Bonds3

About 9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one

9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one (PubChem CID 169300063) has the molecular formula C15H23N4O4+ and a molecular weight of 323.37 g/mol. Its IUPAC name is 9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one.

Molecular Properties

Compound Name9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
PubChem CID169300063
Molecular FormulaC15H23N4O4+
Molecular Weight323.37 g/mol
Exact Mass323.17
IUPAC Name9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
SMILESCn1c[n+](C2CC(O)C(COC(C)(C)C)O2)c2nc[nH]c(=O)c21
InChIInChI=1S/C15H22N4O4/c1-15(2,3)22-6-10-9(20)5-11(23-10)19-8-18(4)12-13(19)16-7-17-14(12)21/h7-11,20H,5-6H2,1-4H3/p+1
InChIKeySYLVLWCJNFLUNJ-UHFFFAOYSA-O
XLogP0.01
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 137096208
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 135516628
[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 137279691
2-amino-9-[3-hydroxy-4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 169300079
4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol
CID 169300087
2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate
CID 136768584
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid
CID 175980960
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 137108250
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 147479551

Frequently Asked Questions

What is the IUPAC name of 9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
The IUPAC name of 9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one (CID 169300063) is 9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one.
What is the SMILES notation for 9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
The canonical SMILES for 9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one is Cn1c[n+](C2CC(O)C(COC(C)(C)C)O2)c2nc[nH]c(=O)c21.
What is the InChIKey of 9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
The InChIKey is SYLVLWCJNFLUNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)22-6-10-9(20)5-11(23-10)19-8-18(4)12-13(19)16-7-17-14(12)21/h7-11,20H,5-6H2,1-4H3/p+1.
What are the key properties of 9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one has a molecular weight of 323.37 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one is sourced from PubChem (CID 169300063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).