[(2R,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate

C14H22N2O16P2 — CID 86575031

About [(2R,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate

[(2R,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 86575031) has the molecular formula C14H22N2O16P2 and a molecular weight of 536.28 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 86575031
• Molecular Formula: C14H22N2O16P2
• Molecular Weight: 536.28 g/mol
• Exact Mass: 536.04
• IUPAC Name: [(2R,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](CCO)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C14H22N2O16P2/c17-4-2-5-7(19)9(21)12(28-5)30-33(24,25)32-34(26,27)31-13-10(22)8(20)11(29-13)16-3-1-6(18)15-14(16)23/h1,3,5,7-13,17,19-22H,2,4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,7-,8+,9+,10-,11+,12+,13+/m0/s1
• InChIKey: CHMKSKGNMFJMCI-GOPMVAIXSA-N
• XLogP: -3.81
• TPSA: 276.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.28
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	8
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,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 86575031) is [(2R,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](CCO)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

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

The InChIKey is CHMKSKGNMFJMCI-GOPMVAIXSA-N. The full InChI is InChI=1S/C14H22N2O16P2/c17-4-2-5-7(19)9(21)12(28-5)30-33(24,25)32-34(26,27)31-13-10(22)8(20)11(29-13)16-3-1-6(18)15-14(16)23/h1,3,5,7-13,17,19-22H,2,4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,7-,8+,9+,10-,11+,12+,13+/m0/s1.

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

[(2R,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 536.28 g/mol, XLogP of -3.81, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 86575031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).