8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione

C16H21N5O4S — CID 90403364

IUPAC8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
SMILESCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ncc(C)s1
InChIInChI=1S/C16H21N5O4S/c1-4-25-15-18-13-12(21(15)9-11-17-8-10(2)26-11)14(23)20(6-5-7-22)16(24)19(13)3/h8,22H,4-7,9H2,1-3H3
InChIKeyFSQUOQPUXVAMDH-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.49
Rot. Bonds7

About 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione

8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione (PubChem CID 90403364) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
PubChem CID90403364
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
SMILESCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ncc(C)s1
InChIInChI=1S/C16H21N5O4S/c1-4-25-15-18-13-12(21(15)9-11-17-8-10(2)26-11)14(23)20(6-5-7-22)16(24)19(13)3/h8,22H,4-7,9H2,1-3H3
InChIKeyFSQUOQPUXVAMDH-UHFFFAOYSA-N
XLogP0.49
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione (CID 90403364) is 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione is CCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ncc(C)s1.
What is the InChIKey of 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione?
The InChIKey is FSQUOQPUXVAMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-4-25-15-18-13-12(21(15)9-11-17-8-10(2)26-11)14(23)20(6-5-7-22)16(24)19(13)3/h8,22H,4-7,9H2,1-3H3.
What are the key properties of 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione?
8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 379.44 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 90403364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).