4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol

C16H25N4O4+ — CID 169300087

IUPAC4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol
SMILESCn1c[n+](C2OC(COC(C)(C)C)C(CO)C2O)c2ncncc21
InChIInChI=1S/C16H25N4O4/c1-16(2,3)23-7-12-10(6-21)13(22)15(24-12)20-9-19(4)11-5-17-8-18-14(11)20/h5,8-10,12-13,15,21-22H,6-7H2,1-4H3/q+1
InChIKeyXEVFEPKNWDOAIC-UHFFFAOYSA-N
MW337.40 g/mol
LogP-0.06
Rot. Bonds4

About 4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol

4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol (PubChem CID 169300087) has the molecular formula C16H25N4O4+ and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol
PubChem CID169300087
Molecular FormulaC16H25N4O4+
Molecular Weight337.40 g/mol
Exact Mass337.19
IUPAC Name4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol
SMILESCn1c[n+](C2OC(COC(C)(C)C)C(CO)C2O)c2ncncc21
InChIInChI=1S/C16H25N4O4/c1-16(2,3)23-7-12-10(6-21)13(22)15(24-12)20-9-19(4)11-5-17-8-18-14(11)20/h5,8-10,12-13,15,21-22H,6-7H2,1-4H3/q+1
InChIKeyXEVFEPKNWDOAIC-UHFFFAOYSA-N
XLogP-0.06
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[4-hydroxy-2-(7-methylpurin-9-ium-9-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]ethanone
CID 170292079
9-[4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 169300063
CID 174140959
CID 174140959
(2S,3S,4R,5S)-2-methyl-4,5-bis[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 167640782
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
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
[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[3,4-dihydroxy-5-(7-methylpurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 174140925
[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 170296410
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(trideuteriomethyl)purin-9-ium-6-olate
CID 166603896
[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methylaminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 170314928
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one;imidazol-3-ide
CID 158457666

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol?
The IUPAC name of 4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol (CID 169300087) is 4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol.
What is the SMILES notation for 4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol?
The canonical SMILES for 4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol is Cn1c[n+](C2OC(COC(C)(C)C)C(CO)C2O)c2ncncc21.
What is the InChIKey of 4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol?
The InChIKey is XEVFEPKNWDOAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N4O4/c1-16(2,3)23-7-12-10(6-21)13(22)15(24-12)20-9-19(4)11-5-17-8-18-14(11)20/h5,8-10,12-13,15,21-22H,6-7H2,1-4H3/q+1.
What are the key properties of 4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol?
4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol has a molecular weight of 337.40 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]-2-(7-methylpurin-9-ium-9-yl)oxolan-3-ol is sourced from PubChem (CID 169300087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).