[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C17H16FN5O6P+ — CID 129081134

IUPAC[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O[P+](=O)O)c1ccccc1
InChIInChI=1S/C17H15FN5O6P/c18-11-10(6-24)28-17(13(11)29-30(26)27)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,27)/p+1/t10-,11-,13-,17-/m1/s1
InChIKeyAJCQLKAXYMHEOJ-YAMOITTJSA-O
MW436.32 g/mol
LogP1.34
Rot. Bonds6

About [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 129081134) has the molecular formula C17H16FN5O6P+ and a molecular weight of 436.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID129081134
Molecular FormulaC17H16FN5O6P+
Molecular Weight436.32 g/mol
Exact Mass436.08
IUPAC Name[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O[P+](=O)O)c1ccccc1
InChIInChI=1S/C17H15FN5O6P/c18-11-10(6-24)28-17(13(11)29-30(26)27)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,27)/p+1/t10-,11-,13-,17-/m1/s1
InChIKeyAJCQLKAXYMHEOJ-YAMOITTJSA-O
XLogP1.34
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 51.34
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

[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 175761700
[(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,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
[(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 165174593
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
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-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate
CID 155762460

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 129081134) is [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O[P+](=O)O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is AJCQLKAXYMHEOJ-YAMOITTJSA-O. The full InChI is InChI=1S/C17H15FN5O6P/c18-11-10(6-24)28-17(13(11)29-30(26)27)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,27)/p+1/t10-,11-,13-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 436.32 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 129081134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).