[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate

C23H31N3O18P2 — CID 10676188

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate (PubChem CID 10676188) has the molecular formula C23H31N3O18P2 and a molecular weight of 699.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
• PubChem CID: 10676188
• Molecular Formula: C23H31N3O18P2
• Molecular Weight: 699.45 g/mol
• Exact Mass: 699.11
• IUPAC Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
• SMILES: CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C23H31N3O18P2/c1-24-11-5-3-2-4-10(11)21(33)42-19-13(40-20(18(19)32)26-7-6-14(28)25-23(26)34)9-39-45(35,36)44-46(37,38)43-22-17(31)16(30)15(29)12(8-27)41-22/h2-7,12-13,15-20,22,24,27,29-32H,8-9H2,1H3,(H,35,36)(H,37,38)(H,25,28,34)/t12-,13-,15-,16+,17-,18-,19-,20-,22-/m1/s1
• InChIKey: RHEGBTCXYJIKLO-DQBLVCRWSA-N
• XLogP: -2.89
• TPSA: 315.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.45
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate (CID 10676188) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate?

The InChIKey is RHEGBTCXYJIKLO-DQBLVCRWSA-N. The full InChI is InChI=1S/C23H31N3O18P2/c1-24-11-5-3-2-4-10(11)21(33)42-19-13(40-20(18(19)32)26-7-6-14(28)25-23(26)34)9-39-45(35,36)44-46(37,38)43-22-17(31)16(30)15(29)12(8-27)41-22/h2-7,12-13,15-20,22,24,27,29-32H,8-9H2,1H3,(H,35,36)(H,37,38)(H,25,28,34)/t12-,13-,15-,16+,17-,18-,19-,20-,22-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate?

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate has a molecular weight of 699.45 g/mol, XLogP of -2.89, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 10676188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).