3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate

C12H15N5O6 — CID 10064874

IUPAC3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate
SMILESCC(=O)OCCCn1c(=O)c2c(nc([N+](=O)[O-])n2C)n(C)c1=O
InChIInChI=1S/C12H15N5O6/c1-7(18)23-6-4-5-16-10(19)8-9(15(3)12(16)20)13-11(14(8)2)17(21)22/h4-6H2,1-3H3
InChIKeyWYJTYNZWECVEMU-UHFFFAOYSA-N
MW325.28 g/mol
LogP-0.70
Rot. Bonds5

About 3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate

3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate (PubChem CID 10064874) has the molecular formula C12H15N5O6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate.

Molecular Properties

Compound Name3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate
PubChem CID10064874
Molecular FormulaC12H15N5O6
Molecular Weight325.28 g/mol
Exact Mass325.10
IUPAC Name3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate
SMILESCC(=O)OCCCn1c(=O)c2c(nc([N+](=O)[O-])n2C)n(C)c1=O
InChIInChI=1S/C12H15N5O6/c1-7(18)23-6-4-5-16-10(19)8-9(15(3)12(16)20)13-11(14(8)2)17(21)22/h4-6H2,1-3H3
InChIKeyWYJTYNZWECVEMU-UHFFFAOYSA-N
XLogP-0.70
TPSA131.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 10067525
7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione
CID 10066267
1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione
CID 10428050
3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate
CID 118863784
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate
CID 155689674
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
CID 58164568
3,7-dimethyl-8-nitropurine-2,6-dione
CID 4655815
3-(2-methyl-4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate
CID 30339524
5-[3-methyl-1-(2-methylpropyl)-7-[(4-nitronaphthalen-1-yl)oxymethyl]-2,4-dioxopteridin-6-yl]pentyl acetate
CID 122423775
8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
CID 3048476
2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide
CID 89149955
butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate
CID 139262451

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate?
The IUPAC name of 3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate (CID 10064874) is 3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate.
What is the SMILES notation for 3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate?
The canonical SMILES for 3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate is CC(=O)OCCCn1c(=O)c2c(nc([N+](=O)[O-])n2C)n(C)c1=O.
What is the InChIKey of 3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate?
The InChIKey is WYJTYNZWECVEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O6/c1-7(18)23-6-4-5-16-10(19)8-9(15(3)12(16)20)13-11(14(8)2)17(21)22/h4-6H2,1-3H3.
What are the key properties of 3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate?
3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate has a molecular weight of 325.28 g/mol, XLogP of -0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate is sourced from PubChem (CID 10064874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).