[(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C17H17N5O6P+ — CID 165174593

IUPAC[(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1CO[C@H](CO)[C@H]1O[P+](=O)O)c1ccccc1
InChIInChI=1S/C17H16N5O6P/c23-6-12-14(28-29(25)26)11(7-27-12)22-9-20-13-15(18-8-19-16(13)22)21-17(24)10-4-2-1-3-5-10/h1-5,8-9,11-12,14,23H,6-7H2,(H-,18,19,21,24,25,26)/p+1/t11-,12-,14+/m1/s1
InChIKeyURCNTKKPBIVAPP-BZPMIXESSA-O
MW418.33 g/mol
LogP1.05
Rot. Bonds6

About [(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 165174593) has the molecular formula C17H17N5O6P+ and a molecular weight of 418.33 g/mol. Its IUPAC name is [(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID165174593
Molecular FormulaC17H17N5O6P+
Molecular Weight418.33 g/mol
Exact Mass418.09
IUPAC Name[(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1CO[C@H](CO)[C@H]1O[P+](=O)O)c1ccccc1
InChIInChI=1S/C17H16N5O6P/c23-6-12-14(28-29(25)26)11(7-27-12)22-9-20-13-15(18-8-19-16(13)22)21-17(24)10-4-2-1-3-5-10/h1-5,8-9,11-12,14,23H,6-7H2,(H-,18,19,21,24,25,26)/p+1/t11-,12-,14+/m1/s1
InChIKeyURCNTKKPBIVAPP-BZPMIXESSA-O
XLogP1.05
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(3R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]purin-6-yl]benzamide
CID 178066679
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129081134
[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 175761700
[(1R,2S,3R,5R)-3-(6-benzamidopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)cyclopentyl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 175737805
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158195397
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 155643412

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 165174593) is [(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is O=C(Nc1ncnc2c1ncn2[C@@H]1CO[C@H](CO)[C@H]1O[P+](=O)O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is URCNTKKPBIVAPP-BZPMIXESSA-O. The full InChI is InChI=1S/C17H16N5O6P/c23-6-12-14(28-29(25)26)11(7-27-12)22-9-20-13-15(18-8-19-16(13)22)21-17(24)10-4-2-1-3-5-10/h1-5,8-9,11-12,14,23H,6-7H2,(H-,18,19,21,24,25,26)/p+1/t11-,12-,14+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 418.33 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 165174593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).