2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate

C19H24N6O5 — CID 3040273

IUPAC2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate
SMILESCN(CCOC(=O)c1cccnc1)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N6O5/c1-22(7-8-30-18(28)13-5-4-6-20-9-13)10-14(26)11-25-12-21-16-15(25)17(27)24(3)19(29)23(16)2/h4-6,9,12,14,26H,7-8,10-11H2,1-3H3
InChIKeyFCWYHNPIADNOEV-UHFFFAOYSA-N
MW416.44 g/mol
LogP-1.02
Rot. Bonds8

About 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate

2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate (PubChem CID 3040273) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate
PubChem CID3040273
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Name2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate
SMILESCN(CCOC(=O)c1cccnc1)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N6O5/c1-22(7-8-30-18(28)13-5-4-6-20-9-13)10-14(26)11-25-12-21-16-15(25)17(27)24(3)19(29)23(16)2/h4-6,9,12,14,26H,7-8,10-11H2,1-3H3
InChIKeyFCWYHNPIADNOEV-UHFFFAOYSA-N
XLogP-1.02
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate?
The IUPAC name of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate (CID 3040273) is 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate is CN(CCOC(=O)c1cccnc1)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate?
The InChIKey is FCWYHNPIADNOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-22(7-8-30-18(28)13-5-4-6-20-9-13)10-14(26)11-25-12-21-16-15(25)17(27)24(3)19(29)23(16)2/h4-6,9,12,14,26H,7-8,10-11H2,1-3H3.
What are the key properties of 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate?
2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate has a molecular weight of 416.44 g/mol, XLogP of -1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-methylamino]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 3040273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).