7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one

C19H26N4O4+2 — CID 144707444

IUPAC7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one
SMILESCCOc1[nH]c2c(c(=O)n(CCCO)c(O)[n+]2CC)[n+]1Cc1ccccc1
InChIInChI=1S/C19H24N4O4/c1-3-21-16-15(17(25)22(19(21)26)11-8-12-24)23(18(20-16)27-4-2)13-14-9-6-5-7-10-14/h5-7,9-10,24H,3-4,8,11-13H2,1-2H3/p+2
InChIKeyMVGKCAVFSGOXKR-UHFFFAOYSA-P
MW374.44 g/mol
LogP0.46
Rot. Bonds8

About 7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one

7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one (PubChem CID 144707444) has the molecular formula C19H26N4O4+2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one.

Molecular Properties

Compound Name7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one
PubChem CID144707444
Molecular FormulaC19H26N4O4+2
Molecular Weight374.44 g/mol
Exact Mass374.19
IUPAC Name7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one
SMILESCCOc1[nH]c2c(c(=O)n(CCCO)c(O)[n+]2CC)[n+]1Cc1ccccc1
InChIInChI=1S/C19H24N4O4/c1-3-21-16-15(17(25)22(19(21)26)11-8-12-24)23(18(20-16)27-4-2)13-14-9-6-5-7-10-14/h5-7,9-10,24H,3-4,8,11-13H2,1-2H3/p+2
InChIKeyMVGKCAVFSGOXKR-UHFFFAOYSA-P
XLogP0.46
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione
CID 144707141
7-[(ethenylamino)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purine-3,7-diium-6-one
CID 144707198
9-(3-hydroxypropyl)-1-methyl-8-phenyl-3H-purine-2,6-dione
CID 10979495
1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717687
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-phenoxypropanamide
CID 29310095
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4541223
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-ethoxy-N-ethylbenzamide
CID 18077269
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
butan-1-ol;phenol;titanium
CID 22238727
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-4-phenylbutanamide
CID 55754269
7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione
CID 4747357

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one?
The IUPAC name of 7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one (CID 144707444) is 7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one.
What is the SMILES notation for 7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one?
The canonical SMILES for 7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one is CCOc1[nH]c2c(c(=O)n(CCCO)c(O)[n+]2CC)[n+]1Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one?
The InChIKey is MVGKCAVFSGOXKR-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H24N4O4/c1-3-21-16-15(17(25)22(19(21)26)11-8-12-24)23(18(20-16)27-4-2)13-14-9-6-5-7-10-14/h5-7,9-10,24H,3-4,8,11-13H2,1-2H3/p+2.
What are the key properties of 7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one?
7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one has a molecular weight of 374.44 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-ethoxy-3-ethyl-2-hydroxy-1-(3-hydroxypropyl)-9H-purine-3,7-diium-6-one is sourced from PubChem (CID 144707444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).