[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium

C21H22FN6O9P2+ — CID 129193848

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOP(=O)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O[P+](=O)O
InChIInChI=1S/C21H21FN6O9P2/c1-33-39(32,34-9-5-8-23)35-10-14-17(37-38(30)31)15(22)21(36-14)28-12-26-16-18(24-11-25-19(16)28)27-20(29)13-6-3-2-4-7-13/h2-4,6-7,11-12,14-15,17,21H,5,9-10H2,1H3,(H-,24,25,27,29,30,31)/p+1/t14-,15-,17-,21-,39?/m1/s1
InChIKeyDVCALTYFFYIUII-VZPRIXGYSA-O
MW583.39 g/mol
LogP3.05
Rot. Bonds12

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 129193848) has the molecular formula C21H22FN6O9P2+ and a molecular weight of 583.39 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID129193848
Molecular FormulaC21H22FN6O9P2+
Molecular Weight583.39 g/mol
Exact Mass583.09
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOP(=O)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O[P+](=O)O
InChIInChI=1S/C21H21FN6O9P2/c1-33-39(32,34-9-5-8-23)35-10-14-17(37-38(30)31)15(22)21(36-14)28-12-26-16-18(24-11-25-19(16)28)27-20(29)13-6-3-2-4-7-13/h2-4,6-7,11-12,14-15,17,21H,5,9-10H2,1H3,(H-,24,25,27,29,30,31)/p+1/t14-,15-,17-,21-,39?/m1/s1
InChIKeyDVCALTYFFYIUII-VZPRIXGYSA-O
XLogP3.05
TPSA197.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 129193848) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium is COP(=O)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O[P+](=O)O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is DVCALTYFFYIUII-VZPRIXGYSA-O. The full InChI is InChI=1S/C21H21FN6O9P2/c1-33-39(32,34-9-5-8-23)35-10-14-17(37-38(30)31)15(22)21(36-14)28-12-26-16-18(24-11-25-19(16)28)27-20(29)13-6-3-2-4-7-13/h2-4,6-7,11-12,14-15,17,21H,5,9-10H2,1H3,(H-,24,25,27,29,30,31)/p+1/t14-,15-,17-,21-,39?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 583.39 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 129193848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).