1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione

C16H19N9O6S — CID 5295355

IUPAC1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Sc3nc([N+](=O)[O-])nn3CC(=O)N3CCOCC3)n2C)n(C)c1=O
InChIInChI=1S/C16H19N9O6S/c1-20-10-11(21(2)16(28)22(3)12(10)27)17-14(20)32-15-18-13(25(29)30)19-24(15)8-9(26)23-4-6-31-7-5-23/h4-8H2,1-3H3
InChIKeyZJJALSVXGIGWJK-UHFFFAOYSA-N
MW465.45 g/mol
LogP-1.52
Rot. Bonds5

About 1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione

1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione (PubChem CID 5295355) has the molecular formula C16H19N9O6S and a molecular weight of 465.45 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione
PubChem CID5295355
Molecular FormulaC16H19N9O6S
Molecular Weight465.45 g/mol
Exact Mass465.12
IUPAC Name1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Sc3nc([N+](=O)[O-])nn3CC(=O)N3CCOCC3)n2C)n(C)c1=O
InChIInChI=1S/C16H19N9O6S/c1-20-10-11(21(2)16(28)22(3)12(10)27)17-14(20)32-15-18-13(25(29)30)19-24(15)8-9(26)23-4-6-31-7-5-23/h4-8H2,1-3H3
InChIKeyZJJALSVXGIGWJK-UHFFFAOYSA-N
XLogP-1.52
TPSA165.21 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 5-1.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione
CID 10428050
1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione
CID 2967214
1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116816
2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
CID 5297429
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanylpurine-2,6-dione
CID 1083160
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid
CID 21247232
8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
CID 1172271
2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone
CID 5301082
1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione
CID 1422312
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione (CID 5295355) is 1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Sc3nc([N+](=O)[O-])nn3CC(=O)N3CCOCC3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione?
The InChIKey is ZJJALSVXGIGWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9O6S/c1-20-10-11(21(2)16(28)22(3)12(10)27)17-14(20)32-15-18-13(25(29)30)19-24(15)8-9(26)23-4-6-31-7-5-23/h4-8H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione?
1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione has a molecular weight of 465.45 g/mol, XLogP of -1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione is sourced from PubChem (CID 5295355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).