[[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

About [[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 149394947) has the molecular formula C11H16N3O15P3 and a molecular weight of 523.18 g/mol. Its IUPAC name is [[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	149394947
Molecular Formula	C11H16N3O15P3
Molecular Weight	523.18 g/mol
Exact Mass	522.98
IUPAC Name	[[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	CC(=O)Nc1ccn([C@@H]2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=C(O)C2O)c(=O)n1
InChI	InChI=1S/C11H16N3O15P3/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,9-10,16-17H,4H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H,12,13,15,18)/t9?,10-/m1/s1
InChIKey	YOGQOMWQIPFXSX-QVDQXJPCSA-N
XLogP	-0.80
TPSA	273.50 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.18
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 149394947) is [[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(=O)Nc1ccn([C@@H]2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=C(O)C2O)c(=O)n1.

What is the InChIKey of [[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is YOGQOMWQIPFXSX-QVDQXJPCSA-N. The full InChI is InChI=1S/C11H16N3O15P3/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,9-10,16-17H,4H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H,12,13,15,18)/t9?,10-/m1/s1.

What are the key properties of [[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 523.18 g/mol, XLogP of -0.80, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 149394947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).