3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile

C18H18N6O3 — CID 3275709

IUPAC3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile
SMILESCn1c(=O)n(CCC#N)c(=O)c2c1nc1n2CC(O)CN1c1ccccc1
InChIInChI=1S/C18H18N6O3/c1-21-15-14(16(26)22(18(21)27)9-5-8-19)24-11-13(25)10-23(17(24)20-15)12-6-3-2-4-7-12/h2-4,6-7,13,25H,5,9-11H2,1H3
InChIKeyQRFBMRYRYHWMOA-UHFFFAOYSA-N
MW366.38 g/mol
LogP0.32
Rot. Bonds3

About 3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile

3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile (PubChem CID 3275709) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile
PubChem CID3275709
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile
SMILESCn1c(=O)n(CCC#N)c(=O)c2c1nc1n2CC(O)CN1c1ccccc1
InChIInChI=1S/C18H18N6O3/c1-21-15-14(16(26)22(18(21)27)9-5-8-19)24-11-13(25)10-23(17(24)20-15)12-6-3-2-4-7-12/h2-4,6-7,13,25H,5,9-11H2,1H3
InChIKeyQRFBMRYRYHWMOA-UHFFFAOYSA-N
XLogP0.32
TPSA109.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile?
The IUPAC name of 3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile (CID 3275709) is 3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile.
What is the SMILES notation for 3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile?
The canonical SMILES for 3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile is Cn1c(=O)n(CCC#N)c(=O)c2c1nc1n2CC(O)CN1c1ccccc1.
What is the InChIKey of 3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile?
The InChIKey is QRFBMRYRYHWMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-21-15-14(16(26)22(18(21)27)9-5-8-19)24-11-13(25)10-23(17(24)20-15)12-6-3-2-4-7-12/h2-4,6-7,13,25H,5,9-11H2,1H3.
What are the key properties of 3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile?
3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile has a molecular weight of 366.38 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)propanenitrile is sourced from PubChem (CID 3275709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).