1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione

C26H30N6O5 — CID 110074653

IUPAC1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H]3NC(=O)COc4ccccc4C/C=C/C[C@H]32)n(C)c1=O
InChIInChI=1S/C26H30N6O5/c1-29-24-23(25(35)30(2)26(29)36)31(16-27-24)14-22(34)32-13-7-10-18-19(32)11-5-3-8-17-9-4-6-12-20(17)37-15-21(33)28-18/h3-6,9,12,16,18-19H,7-8,10-11,13-15H2,1-2H3,(H,28,33)/b5-3+/t18-,19-/m1/s1
InChIKeyXSNFYRUCKJJCLK-BWTKPXILSA-N
MW506.56 g/mol
LogP0.49
Rot. Bonds2

About 1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione (PubChem CID 110074653) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione
PubChem CID110074653
Molecular FormulaC26H30N6O5
Molecular Weight506.56 g/mol
Exact Mass506.23
IUPAC Name1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H]3NC(=O)COc4ccccc4C/C=C/C[C@H]32)n(C)c1=O
InChIInChI=1S/C26H30N6O5/c1-29-24-23(25(35)30(2)26(29)36)31(16-27-24)14-22(34)32-13-7-10-18-19(32)11-5-3-8-17-9-4-6-12-20(17)37-15-21(33)28-18/h3-6,9,12,16,18-19H,7-8,10-11,13-15H2,1-2H3,(H,28,33)/b5-3+/t18-,19-/m1/s1
InChIKeyXSNFYRUCKJJCLK-BWTKPXILSA-N
XLogP0.49
TPSA120.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40809617
(6R,11R,13E)-10-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
CID 137255456
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9289191
1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione
CID 119472318
1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione
CID 51318945
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
(6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
CID 110153206
(1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 133072577
7-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40966495
(6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
CID 110076507
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione
CID 17471825

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione (CID 110074653) is 1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H]3NC(=O)COc4ccccc4C/C=C/C[C@H]32)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione?
The InChIKey is XSNFYRUCKJJCLK-BWTKPXILSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-29-24-23(25(35)30(2)26(29)36)31(16-27-24)14-22(34)32-13-7-10-18-19(32)11-5-3-8-17-9-4-6-12-20(17)37-15-21(33)28-18/h3-6,9,12,16,18-19H,7-8,10-11,13-15H2,1-2H3,(H,28,33)/b5-3+/t18-,19-/m1/s1.
What are the key properties of 1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione has a molecular weight of 506.56 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione is sourced from PubChem (CID 110074653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).