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

C14H23N2O16P3 — CID 146173718

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

[[(2R,3S,4R,5S)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 146173718) has the molecular formula C14H23N2O16P3 and a molecular weight of 568.26 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 146173718
• Molecular Formula: C14H23N2O16P3
• Molecular Weight: 568.26 g/mol
• Exact Mass: 568.03
• IUPAC Name: [[(2R,3S,4R,5S)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)(C)C(=O)n1cc([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/C14H23N2O16P3/c1-14(2,3)12(20)16-4-6(11(19)15-13(16)21)10-9(18)8(17)7(30-10)5-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,7-10,17-18H,5H2,1-3H3,(H,25,26)(H,27,28)(H,15,19,21)(H2,22,23,24)/t7-,8-,9-,10+/m1/s1
• InChIKey: XUPFFTPQEGLIJS-KYXWUPHJSA-N
• XLogP: -1.27
• TPSA: 281.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.26
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	7
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)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5S)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 146173718) is [[(2R,3S,4R,5S)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5S)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)(C)C(=O)n1cc([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)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is XUPFFTPQEGLIJS-KYXWUPHJSA-N. The full InChI is InChI=1S/C14H23N2O16P3/c1-14(2,3)12(20)16-4-6(11(19)15-13(16)21)10-9(18)8(17)7(30-10)5-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,7-10,17-18H,5H2,1-3H3,(H,25,26)(H,27,28)(H,15,19,21)(H2,22,23,24)/t7-,8-,9-,10+/m1/s1.

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

[[(2R,3S,4R,5S)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 568.26 g/mol, XLogP of -1.27, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-[1-(2,2-dimethylpropanoyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 146173718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).