3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine

C12H18N5O+ — CID 155289183

IUPAC3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine
SMILESNc1nc[n+](CCC[C@H]2CCOC2)c2nc[nH]c12
InChIInChI=1S/C12H17N5O/c13-11-10-12(15-7-14-10)17(8-16-11)4-1-2-9-3-5-18-6-9/h7-9H,1-6H2,(H2,13,14,15)/p+1/t9-/m0/s1
InChIKeySHSYPAOQKTZJSC-VIFPVBQESA-O
MW248.31 g/mol
LogP0.64
Rot. Bonds4

About 3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine

3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine (PubChem CID 155289183) has the molecular formula C12H18N5O+ and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine.

Molecular Properties

Compound Name3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine
PubChem CID155289183
Molecular FormulaC12H18N5O+
Molecular Weight248.31 g/mol
Exact Mass248.15
IUPAC Name3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine
SMILESNc1nc[n+](CCC[C@H]2CCOC2)c2nc[nH]c12
InChIInChI=1S/C12H17N5O/c13-11-10-12(15-7-14-10)17(8-16-11)4-1-2-9-3-5-18-6-9/h7-9H,1-6H2,(H2,13,14,15)/p+1/t9-/m0/s1
InChIKeySHSYPAOQKTZJSC-VIFPVBQESA-O
XLogP0.64
TPSA80.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(fluoromethyl)-7H-purin-3-ium-6-amine
CID 90923326
6-N-[2-(oxolan-3-yl)ethyl]-7H-purine-2,6-diamine
CID 104623942
3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride
CID 135502812
2-N-methyl-6-N-(oxolan-3-ylmethyl)-7H-purine-2,6-diamine
CID 114785045
CID 88999867
CID 88999867
3-(5-chloropentyl)oxolane
CID 165447140
6-amino-7-[2-(oxolan-3-yl)ethylamino]-3H-quinazolin-4-one
CID 136791661
2-(oxolan-3-yl)ethanamine
CID 22355254
4-(oxolan-3-ylmethoxy)pyrimidin-2-amine
CID 68633908
5-chloro-4-(oxolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136974507
N-methyl-6-(oxolan-3-ylmethoxy)-7H-purin-2-amine
CID 114787546
2-[4-(oxan-4-ylmethylamino)butyl]-7H-purin-6-amine
CID 143940325

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine?
The IUPAC name of 3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine (CID 155289183) is 3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine.
What is the SMILES notation for 3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine?
The canonical SMILES for 3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine is Nc1nc[n+](CCC[C@H]2CCOC2)c2nc[nH]c12.
What is the InChIKey of 3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine?
The InChIKey is SHSYPAOQKTZJSC-VIFPVBQESA-O. The full InChI is InChI=1S/C12H17N5O/c13-11-10-12(15-7-14-10)17(8-16-11)4-1-2-9-3-5-18-6-9/h7-9H,1-6H2,(H2,13,14,15)/p+1/t9-/m0/s1.
What are the key properties of 3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine?
3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine has a molecular weight of 248.31 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine is sourced from PubChem (CID 155289183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).