8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione

C26H48N6O2 — CID 45045930

IUPAC8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCN1C(N/N=C(/C)CC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C26H48N6O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-22-23(31(4)26(34)28-24(22)33)27-25(32)30-29-21(3)6-2/h22-23H,5-20H2,1-4H3,(H,27,30)(H,28,33,34)/b29-21-
InChIKeyIOFQJMIFPPZYFE-ANYBSYGZSA-N
MW476.71 g/mol
LogP5.39
Rot. Bonds17

About 8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione

8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 45045930) has the molecular formula C26H48N6O2 and a molecular weight of 476.71 g/mol. Its IUPAC name is 8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID45045930
Molecular FormulaC26H48N6O2
Molecular Weight476.71 g/mol
Exact Mass476.38
IUPAC Name8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCN1C(N/N=C(/C)CC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C26H48N6O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-22-23(31(4)26(34)28-24(22)33)27-25(32)30-29-21(3)6-2/h22-23H,5-20H2,1-4H3,(H,27,30)(H,28,33,34)/b29-21-
InChIKeyIOFQJMIFPPZYFE-ANYBSYGZSA-N
XLogP5.39
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

7-Ethyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 68345617
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778550
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778578
(4S,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491854
(4S,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491855
(4R,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491856
(4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491857
1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 4137411
3-Methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 45022527
7-Heptyl-3-methyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 75608282
7-Hexyl-8-hydrazinyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78302874
3-Methyl-7-pentyl-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 78302982

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione (CID 45045930) is 8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione is CCCCCCCCCCCCCCCCN1C(N/N=C(/C)CC)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is IOFQJMIFPPZYFE-ANYBSYGZSA-N. The full InChI is InChI=1S/C26H48N6O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-22-23(31(4)26(34)28-24(22)33)27-25(32)30-29-21(3)6-2/h22-23H,5-20H2,1-4H3,(H,27,30)(H,28,33,34)/b29-21-.
What are the key properties of 8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione?
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 476.71 g/mol, XLogP of 5.39, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 45045930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).