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

C12H21N2O16P3 — CID 150109270

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

[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[1-[(2R)-2-hydroxypropyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 150109270) has the molecular formula C12H21N2O16P3 and a molecular weight of 542.22 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[1-[(2R)-2-hydroxypropyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[1-[(2R)-2-hydroxypropyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 150109270
• Molecular Formula: C12H21N2O16P3
• Molecular Weight: 542.22 g/mol
• Exact Mass: 542.01
• IUPAC Name: [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[1-[(2R)-2-hydroxypropyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@@H](O)Cn1cc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H21N2O16P3/c1-5(15)2-14-3-6(11(18)13-12(14)19)10-9(17)8(16)7(28-10)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h3,5,7-10,15-17H,2,4H2,1H3,(H,23,24)(H,25,26)(H,13,18,19)(H2,20,21,22)/t5-,7-,8-,9-,10+/m1/s1
• InChIKey: DWXBXDSCFNVJFT-GRUVDUQJSA-N
• XLogP: -2.58
• TPSA: 284.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.22
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[1-[(2R)-2-hydroxypropyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[1-[(2R)-2-hydroxypropyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 150109270) is [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[1-[(2R)-2-hydroxypropyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[1-[(2R)-2-hydroxypropyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@H](O)Cn1cc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.

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

The InChIKey is DWXBXDSCFNVJFT-GRUVDUQJSA-N. The full InChI is InChI=1S/C12H21N2O16P3/c1-5(15)2-14-3-6(11(18)13-12(14)19)10-9(17)8(16)7(28-10)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h3,5,7-10,15-17H,2,4H2,1H3,(H,23,24)(H,25,26)(H,13,18,19)(H2,20,21,22)/t5-,7-,8-,9-,10+/m1/s1.

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

[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[1-[(2R)-2-hydroxypropyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 542.22 g/mol, XLogP of -2.58, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-3,4-dihydroxy-5-[1-[(2R)-2-hydroxypropyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 150109270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).