3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile

C17H24N6O8 — CID 90730279

IUPAC3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile
SMILESCCC1CC(O)(O)N(C(=O)C(O)(O)C#N)C(O)(O)C1N(C)C1=C2C=CNC2NC(=O)N1
InChIInChI=1S/C17H24N6O8/c1-3-8-6-16(28,29)23(13(24)15(26,27)7-18)17(30,31)10(8)22(2)12-9-4-5-19-11(9)20-14(25)21-12/h4-5,8,10-11,19,26-31H,3,6H2,1-2H3,(H2,20,21,25)
InChIKeyUVTVKSLDLWQHNX-UHFFFAOYSA-N
MW440.41 g/mol
LogP-4.01
Rot. Bonds4

About 3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile

3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile (PubChem CID 90730279) has the molecular formula C17H24N6O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is 3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile
PubChem CID90730279
Molecular FormulaC17H24N6O8
Molecular Weight440.41 g/mol
Exact Mass440.17
IUPAC Name3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile
SMILESCCC1CC(O)(O)N(C(=O)C(O)(O)C#N)C(O)(O)C1N(C)C1=C2C=CNC2NC(=O)N1
InChIInChI=1S/C17H24N6O8/c1-3-8-6-16(28,29)23(13(24)15(26,27)7-18)17(30,31)10(8)22(2)12-9-4-5-19-11(9)20-14(25)21-12/h4-5,8,10-11,19,26-31H,3,6H2,1-2H3,(H2,20,21,25)
InChIKeyUVTVKSLDLWQHNX-UHFFFAOYSA-N
XLogP-4.01
TPSA221.88 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.41
LogP ≤ 5-4.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile?
The IUPAC name of 3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile (CID 90730279) is 3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile?
The canonical SMILES for 3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile is CCC1CC(O)(O)N(C(=O)C(O)(O)C#N)C(O)(O)C1N(C)C1=C2C=CNC2NC(=O)N1.
What is the InChIKey of 3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile?
The InChIKey is UVTVKSLDLWQHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O8/c1-3-8-6-16(28,29)23(13(24)15(26,27)7-18)17(30,31)10(8)22(2)12-9-4-5-19-11(9)20-14(25)21-12/h4-5,8,10-11,19,26-31H,3,6H2,1-2H3,(H2,20,21,25).
What are the key properties of 3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile?
3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile has a molecular weight of 440.41 g/mol, XLogP of -4.01, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-2,2,6,6-tetrahydroxy-3-[methyl-(2-oxo-1,3,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile is sourced from PubChem (CID 90730279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).