2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide

C15H23N5O4 — CID 89149955

IUPAC2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide
SMILES[2H]C([2H])(CCCn1c(=O)c2c(nc(C)n2C)n(C)c1=O)C(=O)N(C)OC
InChIInChI=1S/C15H23N5O4/c1-10-16-13-12(17(10)2)14(22)20(15(23)18(13)3)9-7-6-8-11(21)19(4)24-5/h6-9H2,1-5H3/i8D2
InChIKeySBKXQRMDYKYQFU-MGVXTIMCSA-N
MW339.39 g/mol
LogP-0.07
Rot. Bonds6

About 2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide

2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide (PubChem CID 89149955) has the molecular formula C15H23N5O4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide.

Molecular Properties

Compound Name2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide
PubChem CID89149955
Molecular FormulaC15H23N5O4
Molecular Weight339.39 g/mol
Exact Mass339.19
IUPAC Name2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide
SMILES[2H]C([2H])(CCCn1c(=O)c2c(nc(C)n2C)n(C)c1=O)C(=O)N(C)OC
InChIInChI=1S/C15H23N5O4/c1-10-16-13-12(17(10)2)14(22)20(15(23)18(13)3)9-7-6-8-11(21)19(4)24-5/h6-9H2,1-5H3/i8D2
InChIKeySBKXQRMDYKYQFU-MGVXTIMCSA-N
XLogP-0.07
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 58172441
3,8-dimethyl-1-[(5S)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,8-dimethyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-8-methyl-3,7-bis(trideuteriomethyl)purine-2,6-dione;1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7,8-trimethylpurine-2,6-dione;3,7,8-trimethyl-1-[(5S)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]purine-2,6-dione
CID 158470554
3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
CID 58164568
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate
CID 10064874
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione
CID 59939552
8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione
CID 88854925
8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
CID 3048476
8-[6-(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]-3,7-dimethyl-1-octylpurine-2,6-dione
CID 156714243

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide?
The IUPAC name of 2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide (CID 89149955) is 2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide.
What is the SMILES notation for 2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide?
The canonical SMILES for 2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide is [2H]C([2H])(CCCn1c(=O)c2c(nc(C)n2C)n(C)c1=O)C(=O)N(C)OC.
What is the InChIKey of 2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide?
The InChIKey is SBKXQRMDYKYQFU-MGVXTIMCSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-10-16-13-12(17(10)2)14(22)20(15(23)18(13)3)9-7-6-8-11(21)19(4)24-5/h6-9H2,1-5H3/i8D2.
What are the key properties of 2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide?
2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide has a molecular weight of 339.39 g/mol, XLogP of -0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-N-methoxy-N-methyl-5-(3,7,8-trimethyl-2,6-dioxopurin-1-yl)pentanamide is sourced from PubChem (CID 89149955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).