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

C19H21N5O5S — CID 40919722

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n(C)c1=O
InChIInChI=1S/C19H21N5O5S/c1-21-17-16(18(26)22(2)19(21)27)23(12-20-17)10-15(25)24(13-6-4-3-5-7-13)14-8-9-30(28,29)11-14/h3-7,12,14H,8-11H2,1-2H3/t14-/m1/s1
InChIKeyKGEQCEZSWWCXDY-CQSZACIVSA-N
MW431.47 g/mol
LogP-0.35
Rot. Bonds4

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (PubChem CID 40919722) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
PubChem CID40919722
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n(C)c1=O
InChIInChI=1S/C19H21N5O5S/c1-21-17-16(18(26)22(2)19(21)27)23(12-20-17)10-15(25)24(13-6-4-3-5-7-13)14-8-9-30(28,29)11-14/h3-7,12,14H,8-11H2,1-2H3/t14-/m1/s1
InChIKeyKGEQCEZSWWCXDY-CQSZACIVSA-N
XLogP-0.35
TPSA116.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide 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-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 5012247
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 41210926
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 25324580
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 40656576
N-cyclohexyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-hydroxyethyl)acetamide
CID 69080558
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 124785451
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 90554799
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-phenylacetamide
CID 40846749
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-pyridin-2-ylsulfanylacetamide
CID 7376530
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 7628299

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (CID 40919722) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is Cn1c(=O)c2c(ncn2CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The InChIKey is KGEQCEZSWWCXDY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-21-17-16(18(26)22(2)19(21)27)23(12-20-17)10-15(25)24(13-6-4-3-5-7-13)14-8-9-30(28,29)11-14/h3-7,12,14H,8-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide has a molecular weight of 431.47 g/mol, XLogP of -0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is sourced from PubChem (CID 40919722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).