N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide

C19H21N5O5S — CID 653791

IUPACN-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide
SMILESCC(C)n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H21N5O5S/c1-10(2)24-15-16(22(3)19(27)23(4)17(15)26)21-18(24)30-8-14(25)20-11-5-6-12-13(7-11)29-9-28-12/h5-7,10H,8-9H2,1-4H3,(H,20,25)
InChIKeyQIQLONCHSZUNGL-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.47
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide (PubChem CID 653791) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide
PubChem CID653791
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide
SMILESCC(C)n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H21N5O5S/c1-10(2)24-15-16(22(3)19(27)23(4)17(15)26)21-18(24)30-8-14(25)20-11-5-6-12-13(7-11)29-9-28-12/h5-7,10H,8-9H2,1-4H3,(H,20,25)
InChIKeyQIQLONCHSZUNGL-UHFFFAOYSA-N
XLogP1.47
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide (CID 653791) is N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide is CC(C)n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide?
The InChIKey is QIQLONCHSZUNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-10(2)24-15-16(22(3)19(27)23(4)17(15)26)21-18(24)30-8-14(25)20-11-5-6-12-13(7-11)29-9-28-12/h5-7,10H,8-9H2,1-4H3,(H,20,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide has a molecular weight of 431.47 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 653791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).