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

C19H24N4O2 — CID 10359919

IUPAC8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@@H](C)c3ccccc3)nc2n(CCC)c1=O
InChIInChI=1S/C19H24N4O2/c1-4-11-22-17-15(18(24)23(12-5-2)19(22)25)20-16(21-17)13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyLVOKVZZFKWMOQE-ZDUSSCGKSA-N
MW340.43 g/mol
LogP2.86
Rot. Bonds6

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

8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 10359919) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID10359919
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@@H](C)c3ccccc3)nc2n(CCC)c1=O
InChIInChI=1S/C19H24N4O2/c1-4-11-22-17-15(18(24)23(12-5-2)19(22)25)20-16(21-17)13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyLVOKVZZFKWMOQE-ZDUSSCGKSA-N
XLogP2.86
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 10359919) is 8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c([C@@H](C)c3ccccc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is LVOKVZZFKWMOQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-4-11-22-17-15(18(24)23(12-5-2)19(22)25)20-16(21-17)13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 340.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-phenylethyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 10359919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).