[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate

C19H28N6O4 — CID 160907116

IUPAC[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate
SMILESCCC(=O)CCC(=O)O[C@H](CC)Cn1cnc2c(=O)n(C)c(N=CN(C)C)nc21
InChIInChI=1S/C19H28N6O4/c1-6-13(26)8-9-15(27)29-14(7-2)10-25-12-20-16-17(25)22-19(21-11-23(3)4)24(5)18(16)28/h11-12,14H,6-10H2,1-5H3/t14-/m1/s1
InChIKeyIUCYSPSPMZNDQG-CQSZACIVSA-N
MW404.47 g/mol
LogP1.43
Rot. Bonds10

About [(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate

[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate (PubChem CID 160907116) has the molecular formula C19H28N6O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is [(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate.

Molecular Properties

Compound Name[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate
PubChem CID160907116
Molecular FormulaC19H28N6O4
Molecular Weight404.47 g/mol
Exact Mass404.22
IUPAC Name[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate
SMILESCCC(=O)CCC(=O)O[C@H](CC)Cn1cnc2c(=O)n(C)c(N=CN(C)C)nc21
InChIInChI=1S/C19H28N6O4/c1-6-13(26)8-9-15(27)29-14(7-2)10-25-12-20-16-17(25)22-19(21-11-23(3)4)24(5)18(16)28/h11-12,14H,6-10H2,1-5H3/t14-/m1/s1
InChIKeyIUCYSPSPMZNDQG-CQSZACIVSA-N
XLogP1.43
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]butan-2-yl] 4-(methylamino)-4-oxobutanoate
CID 162115442
2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine
CID 160907113
N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide
CID 99641325
N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropan-2-yl]-2-[2-[(E)-dimethylaminomethylideneamino]-1-methyl-6-oxopurin-9-yl]acetamide
CID 176802502
N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide
CID 177315695
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185
tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate
CID 102206371
4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732342
[3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
CID 10746525
[6-[(E)-dimethylaminomethylideneamino]-2-(diphenylcarbamoyloxy)purin-9-yl]methyl formate
CID 162459056
N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135870711
1,2,9-trimethylpurin-6-one
CID 59886903

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate?
The IUPAC name of [(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate (CID 160907116) is [(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate.
What is the SMILES notation for [(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate?
The canonical SMILES for [(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate is CCC(=O)CCC(=O)O[C@H](CC)Cn1cnc2c(=O)n(C)c(N=CN(C)C)nc21.
What is the InChIKey of [(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate?
The InChIKey is IUCYSPSPMZNDQG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28N6O4/c1-6-13(26)8-9-15(27)29-14(7-2)10-25-12-20-16-17(25)22-19(21-11-23(3)4)24(5)18(16)28/h11-12,14H,6-10H2,1-5H3/t14-/m1/s1.
What are the key properties of [(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate?
[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate has a molecular weight of 404.47 g/mol, XLogP of 1.43, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate is sourced from PubChem (CID 160907116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).