[(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C13H15N2O8P — CID 46937135

IUPAC[(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc2c(ccn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c1
InChIInChI=1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1
InChIKeyFQCJFJRLZCIFHB-YNEHKIRRSA-N
MW358.24 g/mol
LogP1.31
Rot. Bonds5

About [(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 46937135) has the molecular formula C13H15N2O8P and a molecular weight of 358.24 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID46937135
Molecular FormulaC13H15N2O8P
Molecular Weight358.24 g/mol
Exact Mass358.06
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc2c(ccn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c1
InChIInChI=1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1
InChIKeyFQCJFJRLZCIFHB-YNEHKIRRSA-N
XLogP1.31
TPSA144.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 46937135) is [(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=[N+]([O-])c1ccc2c(ccn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c1.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is FQCJFJRLZCIFHB-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 358.24 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 46937135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).