[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate

C15H22N2O18P2 — CID 91873333

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate (PubChem CID 91873333) has the molecular formula C15H22N2O18P2 and a molecular weight of 580.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate
• PubChem CID: 91873333
• Molecular Formula: C15H22N2O18P2
• Molecular Weight: 580.29 g/mol
• Exact Mass: 580.03
• IUPAC Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate
• SMILES: O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](OP(=O)(O)OP(=O)(O)O)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C15H22N2O18P2/c18-3-5(19)8(21)10(23)12(34-37(30,31)35-36(27,28)29)14(25)32-4-6-9(22)11(24)13(33-6)17-2-1-7(20)16-15(17)26/h1-3,5-6,8-13,19,21-24H,4H2,(H,30,31)(H,16,20,26)(H2,27,28,29)/t5-,6+,8+,9+,10-,11+,12-,13+/m0/s1
• InChIKey: LRRVUQJIWMRFJW-CKKWFLRISA-N
• XLogP: -5.42
• TPSA: 321.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.29
LogP ≤ 5	-5.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate (CID 91873333) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](OP(=O)(O)OP(=O)(O)O)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate?

The InChIKey is LRRVUQJIWMRFJW-CKKWFLRISA-N. The full InChI is InChI=1S/C15H22N2O18P2/c18-3-5(19)8(21)10(23)12(34-37(30,31)35-36(27,28)29)14(25)32-4-6-9(22)11(24)13(33-6)17-2-1-7(20)16-15(17)26/h1-3,5-6,8-13,19,21-24H,4H2,(H,30,31)(H,16,20,26)(H2,27,28,29)/t5-,6+,8+,9+,10-,11+,12-,13+/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate?

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate has a molecular weight of 580.29 g/mol, XLogP of -5.42, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate is sourced from PubChem (CID 91873333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).