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

C13H20N5O15P3 — CID 122543245

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

[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543245) has the molecular formula C13H20N5O15P3 and a molecular weight of 579.25 g/mol. Its IUPAC name is [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122543245
• Molecular Formula: C13H20N5O15P3
• Molecular Weight: 579.25 g/mol
• Exact Mass: 579.02
• IUPAC Name: [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cn(Cc2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c(=O)[nH]c2=O)nn1
• InChI: InChI=1S/C13H20N5O15P3/c1-6-2-17(16-15-6)3-7-4-18(13(22)14-11(7)21)12-10(20)9(19)8(31-12)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h2,4,8-10,12,19-20H,3,5H2,1H3,(H,26,27)(H,28,29)(H,14,21,22)(H2,23,24,25)/t8-,9?,10+,12-/m1/s1
• InChIKey: SYIXSVKTDFRGJA-WSVRWTTQSA-N
• XLogP: -2.55
• TPSA: 295.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.25
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543245) is [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cn(Cc2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c(=O)[nH]c2=O)nn1.

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

The InChIKey is SYIXSVKTDFRGJA-WSVRWTTQSA-N. The full InChI is InChI=1S/C13H20N5O15P3/c1-6-2-17(16-15-6)3-7-4-18(13(22)14-11(7)21)12-10(20)9(19)8(31-12)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h2,4,8-10,12,19-20H,3,5H2,1H3,(H,26,27)(H,28,29)(H,14,21,22)(H2,23,24,25)/t8-,9?,10+,12-/m1/s1.

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

[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 579.25 g/mol, XLogP of -2.55, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).