8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione

C20H26N4O2 — CID 10428230

IUPAC8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@@H](C)Cc3ccccc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H26N4O2/c1-4-11-23-18-16(19(25)24(12-5-2)20(23)26)21-17(22-18)14(3)13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyMFDOIDPESZOBLK-AWEZNQCLSA-N
MW354.45 g/mol
LogP3.05
Rot. Bonds7

About 8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 10428230) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID10428230
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@@H](C)Cc3ccccc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H26N4O2/c1-4-11-23-18-16(19(25)24(12-5-2)20(23)26)21-17(22-18)14(3)13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyMFDOIDPESZOBLK-AWEZNQCLSA-N
XLogP3.05
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 10428230) is 8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c([C@@H](C)Cc3ccccc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is MFDOIDPESZOBLK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-4-11-23-18-16(19(25)24(12-5-2)20(23)26)21-17(22-18)14(3)13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of 8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 354.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-phenylpropan-2-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 10428230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).