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

C23H31FN6O6P+ — CID 175761700

IUPAC[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(Nc1ncnc2c1ncn2C1OC(CO)C(O[P+](=O)O)C1F)c1ccccc1
InChIInChI=1S/C17H15FN5O6P.C6H15N/c18-11-13(29-30(26)27)10(6-24)28-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,27);4-6H2,1-3H3/p+1
InChIKeySCOVDTLEHHSJPA-UHFFFAOYSA-O
MW537.51 g/mol
LogP2.69
Rot. Bonds9

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

[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine (PubChem CID 175761700) has the molecular formula C23H31FN6O6P+ and a molecular weight of 537.51 g/mol. Its IUPAC name is [5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine.

Molecular Properties

Compound Name[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
PubChem CID175761700
Molecular FormulaC23H31FN6O6P+
Molecular Weight537.51 g/mol
Exact Mass537.20
IUPAC Name[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(Nc1ncnc2c1ncn2C1OC(CO)C(O[P+](=O)O)C1F)c1ccccc1
InChIInChI=1S/C17H15FN5O6P.C6H15N/c18-11-13(29-30(26)27)10(6-24)28-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,27);4-6H2,1-3H3/p+1
InChIKeySCOVDTLEHHSJPA-UHFFFAOYSA-O
XLogP2.69
TPSA151.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129081134
[(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
azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium
CID 167571698
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
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
azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 172818346
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
[(2R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 165174593
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 134395473
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309

Frequently Asked Questions

What is the IUPAC name of [5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
The IUPAC name of [5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine (CID 175761700) is [5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine.
What is the SMILES notation for [5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
The canonical SMILES for [5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine is CCN(CC)CC.O=C(Nc1ncnc2c1ncn2C1OC(CO)C(O[P+](=O)O)C1F)c1ccccc1.
What is the InChIKey of [5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
The InChIKey is SCOVDTLEHHSJPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15FN5O6P.C6H15N/c18-11-13(29-30(26)27)10(6-24)28-17(11)23-8-21-12-14(19-7-20-15(12)23)22-16(25)9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7-8,10-11,13,17,24H,6H2,(H-,19,20,22,25,26,27);4-6H2,1-3H3/p+1.
What are the key properties of [5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine has a molecular weight of 537.51 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine is sourced from PubChem (CID 175761700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).