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'}

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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).