3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid

C15H20N4O3 — CID 135726995

IUPAC3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid
SMILESNc1nc2c(C(CC(=O)O)C3CCCCC3)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H20N4O3/c16-15-18-12-10(7-17-13(12)14(22)19-15)9(6-11(20)21)8-4-2-1-3-5-8/h7-9,17H,1-6H2,(H,20,21)(H3,16,18,19,22)
InChIKeyDMTWDBYDDANRES-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.97
Rot. Bonds4

About 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid

3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid (PubChem CID 135726995) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid
PubChem CID135726995
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid
SMILESNc1nc2c(C(CC(=O)O)C3CCCCC3)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H20N4O3/c16-15-18-12-10(7-17-13(12)14(22)19-15)9(6-11(20)21)8-4-2-1-3-5-8/h7-9,17H,1-6H2,(H,20,21)(H3,16,18,19,22)
InChIKeyDMTWDBYDDANRES-UHFFFAOYSA-N
XLogP1.97
TPSA124.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid?
The IUPAC name of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid (CID 135726995) is 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid is Nc1nc2c(C(CC(=O)O)C3CCCCC3)c[nH]c2c(=O)[nH]1.
What is the InChIKey of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid?
The InChIKey is DMTWDBYDDANRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c16-15-18-12-10(7-17-13(12)14(22)19-15)9(6-11(20)21)8-4-2-1-3-5-8/h7-9,17H,1-6H2,(H,20,21)(H3,16,18,19,22).
What are the key properties of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid?
3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-cyclohexylpropanoic acid is sourced from PubChem (CID 135726995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).