7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione

C16H21N5O4 — CID 10066267

IUPAC7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione
SMILESCC(C)=CCn1c(=O)c2c(nc([N+](=O)[O-])n2C)n(CC=C(C)C)c1=O
InChIInChI=1S/C16H21N5O4/c1-10(2)6-8-19-13-12(18(5)15(17-13)21(24)25)14(22)20(16(19)23)9-7-11(3)4/h6-7H,8-9H2,1-5H3
InChIKeyXCKMCKOUBLCKRI-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.74
Rot. Bonds5

About 7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione

7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione (PubChem CID 10066267) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione.

Molecular Properties

Compound Name7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione
PubChem CID10066267
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione
SMILESCC(C)=CCn1c(=O)c2c(nc([N+](=O)[O-])n2C)n(CC=C(C)C)c1=O
InChIInChI=1S/C16H21N5O4/c1-10(2)6-8-19-13-12(18(5)15(17-13)21(24)25)14(22)20(16(19)23)9-7-11(3)4/h6-7H,8-9H2,1-5H3
InChIKeyXCKMCKOUBLCKRI-UHFFFAOYSA-N
XLogP1.74
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate
CID 10064874
1,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-nitropurine-2,6-dione
CID 10428050
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
CID 152678385
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-nitrophenyl)ethyl]purine-2,6-dione
CID 57499051
8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074134
3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 10067525
3,7-dimethyl-8-nitropurine-2,6-dione
CID 4655815
8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione
CID 57498873
3-benzyl-7-methyl-8-nitropurine-2,6-dione
CID 10380105
3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione
CID 10379976
8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione
CID 57498874
2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate
CID 174454844

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione?
The IUPAC name of 7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione (CID 10066267) is 7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione.
What is the SMILES notation for 7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione?
The canonical SMILES for 7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione is CC(C)=CCn1c(=O)c2c(nc([N+](=O)[O-])n2C)n(CC=C(C)C)c1=O.
What is the InChIKey of 7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione?
The InChIKey is XCKMCKOUBLCKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-10(2)6-8-19-13-12(18(5)15(17-13)21(24)25)14(22)20(16(19)23)9-7-11(3)4/h6-7H,8-9H2,1-5H3.
What are the key properties of 7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione?
7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione has a molecular weight of 347.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione is sourced from PubChem (CID 10066267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).