7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C14H24N5O5+ — CID 75608953

IUPAC7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CNCCO)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C14H24N5O5/c1-17-12-11(13(22)18(2)14(17)23)19(10(16-12)8-24-3)7-9(21)6-15-4-5-20/h9,11,15,20-21H,4-8H2,1-3H3/q+1
InChIKeyXCCVDDRTPMYPEP-UHFFFAOYSA-N
MW342.38 g/mol
LogP-2.71
Rot. Bonds8

About 7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75608953) has the molecular formula C14H24N5O5+ and a molecular weight of 342.38 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75608953
Molecular FormulaC14H24N5O5+
Molecular Weight342.38 g/mol
Exact Mass342.18
IUPAC Name7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CNCCO)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C14H24N5O5/c1-17-12-11(13(22)18(2)14(17)23)19(10(16-12)8-24-3)7-9(21)6-15-4-5-20/h9,11,15,20-21H,4-8H2,1-3H3/q+1
InChIKeyXCCVDDRTPMYPEP-UHFFFAOYSA-N
XLogP-2.71
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 5-2.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

(2S)-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269380
1,3,6-Trimethyl-7-methoxy-2,4-dioxo-tetrahydro-pteridin
CID 129656934
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73276796
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
7-(2-Hydroxyethyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327266
7-(2-Hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327267
7-(2,3-Dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327274
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327275
8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327307
8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327309

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 75608953) is 7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is COCC1=[N+](CC(O)CNCCO)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is XCCVDDRTPMYPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N5O5/c1-17-12-11(13(22)18(2)14(17)23)19(10(16-12)8-24-3)7-9(21)6-15-4-5-20/h9,11,15,20-21H,4-8H2,1-3H3/q+1.
What are the key properties of 7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 342.38 g/mol, XLogP of -2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75608953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).