[(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium

C16H24N5O3+ — CID 6933242

IUPAC[(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium
SMILESC=CC[NH+](CC=C)C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h5-6,11-12,22H,1-2,7-10H2,3-4H3/p+1/t12-/m0/s1
InChIKeyYFKGNQQSCJXSDJ-LBPRGKRZSA-O
MW334.40 g/mol
LogP-1.95
Rot. Bonds8

About [(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium

[(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium (PubChem CID 6933242) has the molecular formula C16H24N5O3+ and a molecular weight of 334.40 g/mol. Its IUPAC name is [(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name[(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium
PubChem CID6933242
Molecular FormulaC16H24N5O3+
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name[(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium
SMILESC=CC[NH+](CC=C)C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h5-6,11-12,22H,1-2,7-10H2,3-4H3/p+1/t12-/m0/s1
InChIKeyYFKGNQQSCJXSDJ-LBPRGKRZSA-O
XLogP-1.95
TPSA86.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
CID 110175968
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide
CID 129318759
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium?
The IUPAC name of [(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium (CID 6933242) is [(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium.
What is the SMILES notation for [(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium?
The canonical SMILES for [(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium is C=CC[NH+](CC=C)C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of [(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium?
The InChIKey is YFKGNQQSCJXSDJ-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H23N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h5-6,11-12,22H,1-2,7-10H2,3-4H3/p+1/t12-/m0/s1.
What are the key properties of [(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium?
[(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium has a molecular weight of 334.40 g/mol, XLogP of -1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium is sourced from PubChem (CID 6933242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).