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

C21H22FN6O8P2S+ — CID 129193847

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOP(=S)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O[P+](=O)O
InChIInChI=1S/C21H21FN6O8P2S/c1-32-38(39,33-9-5-8-23)34-10-14-17(36-37(30)31)15(22)21(35-14)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-,38?/m1/s1
InChIKeyVYYNTGGLAFEKHX-YJTXPCAHSA-O
MW599.45 g/mol
LogP3.17
Rot. Bonds12

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

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 129193847) has the molecular formula C21H22FN6O8P2S+ and a molecular weight of 599.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphinothioyl]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)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID129193847
Molecular FormulaC21H22FN6O8P2S+
Molecular Weight599.45 g/mol
Exact Mass599.07
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOP(=S)(OCCC#N)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O[P+](=O)O
InChIInChI=1S/C21H21FN6O8P2S/c1-32-38(39,33-9-5-8-23)34-10-14-17(36-37(30)31)15(22)21(35-14)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-,38?/m1/s1
InChIKeyVYYNTGGLAFEKHX-YJTXPCAHSA-O
XLogP3.17
TPSA179.94 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.45
LogP ≤ 53.17
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)phosphinothioyl]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)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 129193847) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphinothioyl]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)phosphinothioyl]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)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium is COP(=S)(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)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is VYYNTGGLAFEKHX-YJTXPCAHSA-O. The full InChI is InChI=1S/C21H21FN6O8P2S/c1-32-38(39,33-9-5-8-23)34-10-14-17(36-37(30)31)15(22)21(35-14)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-,38?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(methoxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 599.45 g/mol, XLogP of 3.17, 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)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 129193847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).