3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile

C16H20N6O10 — CID 91188507

About 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile

3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile (PubChem CID 91188507) has the molecular formula C16H20N6O10 and a molecular weight of 456.37 g/mol. Its IUPAC name is 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile
• PubChem CID: 91188507
• Molecular Formula: C16H20N6O10
• Molecular Weight: 456.37 g/mol
• Exact Mass: 456.12
• IUPAC Name: 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile
• SMILES: CC1C(O)(O)C(O)(O)N(C(=O)C(O)(O)C#N)C(O)(O)C1(O)N(C)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C16H20N6O10/c1-7-13(26,21(2)10-8-3-4-18-9(8)19-6-20-10)15(29,30)22(11(23)12(24,25)5-17)16(31,32)14(7,27)28/h3-4,6-7,24-32H,1-2H3,(H,18,19,20)
• InChIKey: GAFHYVVDPSZWDS-UHFFFAOYSA-N
• XLogP: -5.28
• TPSA: 270.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	456.37
LogP ≤ 5	-5.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile?

The IUPAC name of 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile (CID 91188507) is 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile.

What is the SMILES notation for 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile?

The canonical SMILES for 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile is CC1C(O)(O)C(O)(O)N(C(=O)C(O)(O)C#N)C(O)(O)C1(O)N(C)c1ncnc2[nH]ccc12.

What is the InChIKey of 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile?

The InChIKey is GAFHYVVDPSZWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O10/c1-7-13(26,21(2)10-8-3-4-18-9(8)19-6-20-10)15(29,30)22(11(23)12(24,25)5-17)16(31,32)14(7,27)28/h3-4,6-7,24-32H,1-2H3,(H,18,19,20).

What are the key properties of 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile?

3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile has a molecular weight of 456.37 g/mol, XLogP of -5.28, 3 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2,3,3,5,6,6-heptahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2,2-dihydroxy-3-oxopropanenitrile is sourced from PubChem (CID 91188507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).