8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione

C14H15N5O2 — CID 114402191

IUPAC8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione
SMILESNC(CCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1)c1ccccc1
InChIInChI=1S/C14H15N5O2/c15-9(8-4-2-1-3-5-8)6-7-10-16-11-12(17-10)18-14(21)19-13(11)20/h1-5,9H,6-7,15H2,(H3,16,17,18,19,20,21)
InChIKeySCMIOUVHRJPZEX-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.57
Rot. Bonds4

About 8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione

8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione (PubChem CID 114402191) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione
PubChem CID114402191
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione
SMILESNC(CCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1)c1ccccc1
InChIInChI=1S/C14H15N5O2/c15-9(8-4-2-1-3-5-8)6-7-10-16-11-12(17-10)18-14(21)19-13(11)20/h1-5,9H,6-7,15H2,(H3,16,17,18,19,20,21)
InChIKeySCMIOUVHRJPZEX-UHFFFAOYSA-N
XLogP0.57
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 107272712
8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 114402262
8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione
CID 114402809
8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione
CID 114402156
8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione
CID 114402810
8-propyl-3,7-dihydropurine-2,6-dione;hydrochloride
CID 162308882
8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
CID 115647659
8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione
CID 54052598
2-(3-amino-3-phenylpropyl)-N-methyl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79817329
8-[3-cyclopentyl-5-(4-methoxyphenyl)pentyl]-3,7-dihydropurine-2,6-dione
CID 67787935
8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione
CID 114403027

Frequently Asked Questions

What is the IUPAC name of 8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione (CID 114402191) is 8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione is NC(CCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1)c1ccccc1.
What is the InChIKey of 8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is SCMIOUVHRJPZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c15-9(8-4-2-1-3-5-8)6-7-10-16-11-12(17-10)18-14(21)19-13(11)20/h1-5,9H,6-7,15H2,(H3,16,17,18,19,20,21).
What are the key properties of 8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione?
8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 285.31 g/mol, XLogP of 0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).