1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione

C22H28N4O5 — CID 6448586

IUPAC1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H28N4O5/c1-6-10-25-20-18(21(27)26(11-7-2)22(25)28)23-17(24-20)9-8-14-12-15(29-3)19(31-5)16(13-14)30-4/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,24)/b9-8+
InChIKeyWTWPCLLAFIHNPC-CMDGGOBGSA-N
MW428.49 g/mol
LogP2.90
Rot. Bonds9

About 1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione

1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione (PubChem CID 6448586) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
PubChem CID6448586
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H28N4O5/c1-6-10-25-20-18(21(27)26(11-7-2)22(25)28)23-17(24-20)9-8-14-12-15(29-3)19(31-5)16(13-14)30-4/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,24)/b9-8+
InChIKeyWTWPCLLAFIHNPC-CMDGGOBGSA-N
XLogP2.90
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione (CID 6448586) is 1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
The InChIKey is WTWPCLLAFIHNPC-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-6-10-25-20-18(21(27)26(11-7-2)22(25)28)23-17(24-20)9-8-14-12-15(29-3)19(31-5)16(13-14)30-4/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,24)/b9-8+.
What are the key properties of 1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione?
1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione has a molecular weight of 428.49 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione is sourced from PubChem (CID 6448586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).