7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione

C14H23N5O4+2 — CID 3491107

IUPAC7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione
SMILESCn1c(=O)c2c([nH]c[n+]2CC(O)C[NH+]2CCOCC2)n(C)c1=O
InChIInChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3/p+2
InChIKeyMPDQZYFYTXUHCN-UHFFFAOYSA-P
MW325.37 g/mol
LogP-3.87
Rot. Bonds4

About 7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione

7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione (PubChem CID 3491107) has the molecular formula C14H23N5O4+2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione
PubChem CID3491107
Molecular FormulaC14H23N5O4+2
Molecular Weight325.37 g/mol
Exact Mass325.17
IUPAC Name7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione
SMILESCn1c(=O)c2c([nH]c[n+]2CC(O)C[NH+]2CCOCC2)n(C)c1=O
InChIInChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3/p+2
InChIKeyMPDQZYFYTXUHCN-UHFFFAOYSA-P
XLogP-3.87
TPSA97.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-3.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione (CID 3491107) is 7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione is Cn1c(=O)c2c([nH]c[n+]2CC(O)C[NH+]2CCOCC2)n(C)c1=O.
What is the InChIKey of 7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
The InChIKey is MPDQZYFYTXUHCN-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3/p+2.
What are the key properties of 7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione has a molecular weight of 325.37 g/mol, XLogP of -3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-1,3-dimethyl-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 3491107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).