[[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

About [[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174112583) has the molecular formula C11H16N3O15P3 and a molecular weight of 523.18 g/mol. Its IUPAC name is [[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	174112583
Molecular Formula	C11H16N3O15P3
Molecular Weight	523.18 g/mol
Exact Mass	522.98
IUPAC Name	[[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	N#CCn1cc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]c1=O
InChI	InChI=1S/C11H16N3O15P3/c12-1-2-14-3-5(10(17)13-11(14)18)9-8(16)7(15)6(27-9)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,6-9,15-16H,2,4H2,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t6-,7?,8?,9+/m1/s1
InChIKey	APFUIKXIHGFHAX-KHONBHQKSA-N
XLogP	-2.43
TPSA	288.16 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	-2.43
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,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174112583) is [[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is N#CCn1cc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]c1=O.

What is the InChIKey of [[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is APFUIKXIHGFHAX-KHONBHQKSA-N. The full InChI is InChI=1S/C11H16N3O15P3/c12-1-2-14-3-5(10(17)13-11(14)18)9-8(16)7(15)6(27-9)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,6-9,15-16H,2,4H2,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t6-,7?,8?,9+/m1/s1.

What are the key properties of [[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 523.18 g/mol, XLogP of -2.43, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174112583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).