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

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

[[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 173042269) has the molecular formula C12H20N3O13P3 and a molecular weight of 507.22 g/mol. Its IUPAC name is [[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	173042269
Molecular Formula	C12H20N3O13P3
Molecular Weight	507.22 g/mol
Exact Mass	507.02
IUPAC Name	[[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	NC=CCc1cn([C@@H]2CC[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C12H20N3O13P3/c13-5-1-2-8-6-15(12(17)14-11(8)16)10-4-3-9(26-10)7-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,5-6,9-10H,2-4,7,13H2,(H,21,22)(H,23,24)(H,14,16,17)(H2,18,19,20)/t9-,10+/m1/s1
InChIKey	PBMFCYBQEIPLKB-ZJUUUORDSA-N
XLogP	-0.43
TPSA	249.93 Å²
H-Bond Donors	6
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.22
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	6
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 [[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 173042269) is [[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC=CCc1cn([C@@H]2CC[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.

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

The InChIKey is PBMFCYBQEIPLKB-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20N3O13P3/c13-5-1-2-8-6-15(12(17)14-11(8)16)10-4-3-9(26-10)7-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,5-6,9-10H,2-4,7,13H2,(H,21,22)(H,23,24)(H,14,16,17)(H2,18,19,20)/t9-,10+/m1/s1.

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

[[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 507.22 g/mol, XLogP of -0.43, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 173042269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).