[hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate

C23H26N3O15P3 — CID 89102160

IUPAC[hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate
SMILESCC[C@H](O[C@H](C)COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc1ccc2nc3ccc(=O)cc-3oc2c1)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C23H26N3O15P3/c1-4-21(26-11-13(2)22(28)25-23(26)29)37-14(3)12-36-42(30,31)40-44(34,35)41-43(32,33)39-16-6-8-18-20(10-16)38-19-9-15(27)5-7-17(19)24-18/h5-11,14,21H,4,12H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)(H,25,28,29)/t14-,21+/m1/s1
InChIKeyHWVUCNYKOOTZLK-SZNDQCEHSA-N
MW677.39 g/mol
LogP3.19
Rot. Bonds13

About [hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate

[hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate (PubChem CID 89102160) has the molecular formula C23H26N3O15P3 and a molecular weight of 677.39 g/mol. Its IUPAC name is [hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate
PubChem CID89102160
Molecular FormulaC23H26N3O15P3
Molecular Weight677.39 g/mol
Exact Mass677.06
IUPAC Name[hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate
SMILESCC[C@H](O[C@H](C)COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc1ccc2nc3ccc(=O)cc-3oc2c1)n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C23H26N3O15P3/c1-4-21(26-11-13(2)22(28)25-23(26)29)37-14(3)12-36-42(30,31)40-44(34,35)41-43(32,33)39-16-6-8-18-20(10-16)38-19-9-15(27)5-7-17(19)24-18/h5-11,14,21H,4,12H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)(H,25,28,29)/t14-,21+/m1/s1
InChIKeyHWVUCNYKOOTZLK-SZNDQCEHSA-N
XLogP3.19
TPSA256.01 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.39
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate?
The IUPAC name of [hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate (CID 89102160) is [hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate.
What is the SMILES notation for [hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate?
The canonical SMILES for [hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate is CC[C@H](O[C@H](C)COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc1ccc2nc3ccc(=O)cc-3oc2c1)n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate?
The InChIKey is HWVUCNYKOOTZLK-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H26N3O15P3/c1-4-21(26-11-13(2)22(28)25-23(26)29)37-14(3)12-36-42(30,31)40-44(34,35)41-43(32,33)39-16-6-8-18-20(10-16)38-19-9-15(27)5-7-17(19)24-18/h5-11,14,21H,4,12H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)(H,25,28,29)/t14-,21+/m1/s1.
What are the key properties of [hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate?
[hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate has a molecular weight of 677.39 g/mol, XLogP of 3.19, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[hydroxy-[(2R)-2-[(1S)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]phosphoryl]oxyphosphoryl] (7-oxophenoxazin-3-yl) hydrogen phosphate is sourced from PubChem (CID 89102160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).