[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C17H23N5O7S — CID 5012247

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N5O7S/c1-4-22(11-5-6-30(27,28)9-11)12(23)8-29-13(24)7-21-10-18-15-14(21)16(25)20(3)17(26)19(15)2/h10-11H,4-9H2,1-3H3
InChIKeyRYYLDDMIVCCKEG-UHFFFAOYSA-N
MW441.47 g/mol
LogP-1.99
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 5012247) has the molecular formula C17H23N5O7S and a molecular weight of 441.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID5012247
Molecular FormulaC17H23N5O7S
Molecular Weight441.47 g/mol
Exact Mass441.13
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N5O7S/c1-4-22(11-5-6-30(27,28)9-11)12(23)8-29-13(24)7-21-10-18-15-14(21)16(25)20(3)17(26)19(15)2/h10-11H,4-9H2,1-3H3
InChIKeyRYYLDDMIVCCKEG-UHFFFAOYSA-N
XLogP-1.99
TPSA142.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate with MolForge

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Related Compounds

N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41083335
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40919722
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 25324580
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4240792
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 5135668
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 7628299
[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
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251403
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8013845
N-cyclohexyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-hydroxyethyl)acetamide
CID 69080558
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4544769

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 5012247) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CCN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is RYYLDDMIVCCKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O7S/c1-4-22(11-5-6-30(27,28)9-11)12(23)8-29-13(24)7-21-10-18-15-14(21)16(25)20(3)17(26)19(15)2/h10-11H,4-9H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 441.47 g/mol, XLogP of -1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 5012247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).