sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride

C17H16N5NaO4 — CID 173411318

IUPACsodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride
SMILESCn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)cc(=O)n23)n(C)c1=O.[H-].[Na+]
InChIInChI=1S/C17H15N5O4.Na.H/c1-19-14-13(15(25)20(2)17(19)26)22-12(24)8-11(23)21(16(22)18-14)9-10-6-4-3-5-7-10;;/h3-8,23H,9H2,1-2H3;;/q;+1;-1
InChIKeyNFXREPPLAIAQJX-UHFFFAOYSA-N
MW377.34 g/mol
LogP-3.08
Rot. Bonds2

About sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride

sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride (PubChem CID 173411318) has the molecular formula C17H16N5NaO4 and a molecular weight of 377.34 g/mol. Its IUPAC name is sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride.

Molecular Properties

Compound Namesodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride
PubChem CID173411318
Molecular FormulaC17H16N5NaO4
Molecular Weight377.34 g/mol
Exact Mass377.11
IUPAC Namesodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride
SMILESCn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)cc(=O)n23)n(C)c1=O.[H-].[Na+]
InChIInChI=1S/C17H15N5O4.Na.H/c1-19-14-13(15(25)20(2)17(19)26)22-12(24)8-11(23)21(16(22)18-14)9-10-6-4-3-5-7-10;;/h3-8,23H,9H2,1-2H3;;/q;+1;-1
InChIKeyNFXREPPLAIAQJX-UHFFFAOYSA-N
XLogP-3.08
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 5-3.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

CID 70453231
CID 70453231
ethyl 9-benzyl-8-hydroxy-1,3-dimethyl-2,4,6-trioxopurino[7,8-a]pyrimidine-7-carboxylate
CID 135598726
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41366081
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
6-benzyl-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4898207
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713

Frequently Asked Questions

What is the IUPAC name of sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride?
The IUPAC name of sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride (CID 173411318) is sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride.
What is the SMILES notation for sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride?
The canonical SMILES for sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride is Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)cc(=O)n23)n(C)c1=O.[H-].[Na+].
What is the InChIKey of sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride?
The InChIKey is NFXREPPLAIAQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4.Na.H/c1-19-14-13(15(25)20(2)17(19)26)22-12(24)8-11(23)21(16(22)18-14)9-10-6-4-3-5-7-10;;/h3-8,23H,9H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride?
sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride has a molecular weight of 377.34 g/mol, XLogP of -3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;9-benzyl-8-hydroxy-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,6-trione;hydride is sourced from PubChem (CID 173411318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).