(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

C16H23N5O5S — CID 25324580

IUPAC(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N5O5S/c1-5-20(11-6-7-27(25,26)8-11)14(22)10(2)21-9-17-13-12(21)15(23)19(4)16(24)18(13)3/h9-11H,5-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyWXQRFUVAFHHCLR-QWRGUYRKSA-N
MW397.46 g/mol
LogP-0.97
Rot. Bonds4

About (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (PubChem CID 25324580) has the molecular formula C16H23N5O5S and a molecular weight of 397.46 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
PubChem CID25324580
Molecular FormulaC16H23N5O5S
Molecular Weight397.46 g/mol
Exact Mass397.14
IUPAC Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N5O5S/c1-5-20(11-6-7-27(25,26)8-11)14(22)10(2)21-9-17-13-12(21)15(23)19(4)16(24)18(13)3/h9-11H,5-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyWXQRFUVAFHHCLR-QWRGUYRKSA-N
XLogP-0.97
TPSA116.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 5012247
(2R)-N-cyclohexyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 41173318
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
N-(1,1-dioxothiolan-3-yl)-1,3-dimethyl-2,4-dioxo-N-propylpyrido[2,3-d]pyrimidine-7-carboxamide
CID 55582930
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide
CID 4805082
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108989785
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 26011811
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 45356111
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40942048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (CID 25324580) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is CCN(C(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The InChIKey is WXQRFUVAFHHCLR-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H23N5O5S/c1-5-20(11-6-7-27(25,26)8-11)14(22)10(2)21-9-17-13-12(21)15(23)19(4)16(24)18(13)3/h9-11H,5-8H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide has a molecular weight of 397.46 g/mol, XLogP of -0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 25324580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).