[(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium

C11H18N2O15P3+ — CID 175676069

About [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium

[(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium (PubChem CID 175676069) has the molecular formula C11H18N2O15P3+ and a molecular weight of 511.19 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
• PubChem CID: 175676069
• Molecular Formula: C11H18N2O15P3+
• Molecular Weight: 511.19 g/mol
• Exact Mass: 510.99
• IUPAC Name: [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
• SMILES: CCn1cc([C@@H]2O[C@H](CO[P+](=O)OP(=O)(O)OP(=O)(O)OO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H17N2O15P3/c1-2-13-3-5(10(16)12-11(13)17)9-8(15)7(14)6(25-9)4-24-29(19)27-31(22,23)28-30(20,21)26-18/h3,6-9,14-15H,2,4H2,1H3,(H3-,12,16,17,18,20,21,22,23)/p+1/t6-,7-,8-,9+/m1/s1
• InChIKey: UWCYIGFVJCVXSK-BGZDPUMWSA-O
• XLogP: -0.88
• TPSA: 253.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	511.19
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium (CID 175676069) is [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium is CCn1cc([C@@H]2O[C@H](CO[P+](=O)OP(=O)(O)OP(=O)(O)OO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

The InChIKey is UWCYIGFVJCVXSK-BGZDPUMWSA-O. The full InChI is InChI=1S/C11H17N2O15P3/c1-2-13-3-5(10(16)12-11(13)17)9-8(15)7(14)6(25-9)4-24-29(19)27-31(22,23)28-30(20,21)26-18/h3,6-9,14-15H,2,4H2,1H3,(H3-,12,16,17,18,20,21,22,23)/p+1/t6-,7-,8-,9+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

[(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium has a molecular weight of 511.19 g/mol, XLogP of -0.88, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 175676069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).