5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C23H25N6O3+ — CID 166760160

IUPAC5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@H]4CCCO4)nc23)cc(CO)n1
InChIInChI=1S/C23H24N6O3/c1-14-10-16(11-17(13-30)25-14)19-20(15-6-3-2-4-7-15)26-22(24)29-21(19)27-28(23(29)31)12-18-8-5-9-32-18/h2-4,6-7,10-11,18,30H,5,8-9,12-13H2,1H3,(H2,24,26)/p+1/t18-/m1/s1
InChIKeyKYMLKWMLVPOBRI-GOSISDBHSA-O
MW433.49 g/mol
LogP1.60
Rot. Bonds5

About 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760160) has the molecular formula C23H25N6O3+ and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760160
Molecular FormulaC23H25N6O3+
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@H]4CCCO4)nc23)cc(CO)n1
InChIInChI=1S/C23H24N6O3/c1-14-10-16(11-17(13-30)25-14)19-20(15-6-3-2-4-7-15)26-22(24)29-21(19)27-28(23(29)31)12-18-8-5-9-32-18/h2-4,6-7,10-11,18,30H,5,8-9,12-13H2,1H3,(H2,24,26)/p+1/t18-/m1/s1
InChIKeyKYMLKWMLVPOBRI-GOSISDBHSA-O
XLogP1.60
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760160) is 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@H]4CCCO4)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is KYMLKWMLVPOBRI-GOSISDBHSA-O. The full InChI is InChI=1S/C23H24N6O3/c1-14-10-16(11-17(13-30)25-14)19-20(15-6-3-2-4-7-15)26-22(24)29-21(19)27-28(23(29)31)12-18-8-5-9-32-18/h2-4,6-7,10-11,18,30H,5,8-9,12-13H2,1H3,(H2,24,26)/p+1/t18-/m1/s1.
What are the key properties of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 433.49 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).