hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine

About hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine

hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine (PubChem CID 172777476) has the molecular formula C18H23N7O7P+ and a molecular weight of 480.40 g/mol. Its IUPAC name is hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine.

Molecular Properties

Compound Name	hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine
PubChem CID	172777476
Molecular Formula	C18H23N7O7P+
Molecular Weight	480.40 g/mol
Exact Mass	480.14
IUPAC Name	hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine
SMILES	CC(C)C(=O)Nc1nc2c(nnn2[C@@H]2O[C@H](CO)C[C@@H]2O[P+](=O)O)c(=O)[nH]1.c1ccncc1
InChI	InChI=1S/C13H17N6O7P.C5H5N/c1-5(2)10(21)15-13-14-9-8(11(22)16-13)17-18-19(9)12-7(26-27(23)24)3-6(4-20)25-12;1-2-4-6-5-3-1/h5-7,12,20H,3-4H2,1-2H3,(H2-,14,15,16,18,21,22,23,24);1-5H/p+1/t6-,7-,12+;/m0./s1
InChIKey	HSPFMTWBCDJRAV-BDPMQRKMSA-O
XLogP	0.51
TPSA	194.44 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine?

The IUPAC name of hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine (CID 172777476) is hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine.

What is the SMILES notation for hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine?

The canonical SMILES for hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine is CC(C)C(=O)Nc1nc2c(nnn2[C@@H]2O[C@H](CO)C[C@@H]2O[P+](=O)O)c(=O)[nH]1.c1ccncc1.

What is the InChIKey of hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine?

The InChIKey is HSPFMTWBCDJRAV-BDPMQRKMSA-O. The full InChI is InChI=1S/C13H17N6O7P.C5H5N/c1-5(2)10(21)15-13-14-9-8(11(22)16-13)17-18-19(9)12-7(26-27(23)24)3-6(4-20)25-12;1-2-4-6-5-3-1/h5-7,12,20H,3-4H2,1-2H3,(H2-,14,15,16,18,21,22,23,24);1-5H/p+1/t6-,7-,12+;/m0./s1.

What are the key properties of hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine?

hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine has a molecular weight of 480.40 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine is sourced from PubChem (CID 172777476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).