acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane

C72H101Cl4N16O19P3Sn — CID 158344816

IUPACacetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane
SMILESC.C.C.C.C.CC#N.CCOP(=O)(/C=C/[C@@H]1C[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O1)OCC.CCOP(=O)(/C=C/[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(NC)ncnc32)O1)OCC.CNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/P(=O)(O)O)C[C@H]1O.CNc1ncnc2nc[nH]c12.Cl[Sn](Cl)(Cl)Cl
InChIInChI=1S/C24H27O8P.C23H28N5O6P.C12H16N5O5P.C6H7N5.C2H3N.5CH4.4ClH.Sn/c1-3-28-33(27,29-4-2)16-15-20-17-21(31-22(25)18-11-7-5-8-12-18)24(30-20)32-23(26)19-13-9-6-10-14-19;1-4-31-35(30,32-5-2)12-11-17-13-18(34-23(29)16-9-7-6-8-10-16)22(33-17)28-15-27-19-20(24-3)25-14-26-21(19)28;1-13-10-9-11(15-5-14-10)17(6-16-9)12-8(18)4-7(22-12)2-3-23(19,20)21;1-7-5-4-6(10-2-8-4)11-3-9-5;1-2-3;;;;;;;;;;/h5-16,20-21,24H,3-4,17H2,1-2H3;6-12,14-15,17-18,22H,4-5,13H2,1-3H3,(H,24,25,26);2-3,5-8,12,18H,4H2,1H3,(H,13,14,15)(H2,19,20,21);2-3H,1H3,(H2,7,8,9,10,11);1H3;5*1H4;4*1H;/q;;;;;;;;;;;;;;+4/p-4/b16-15+;12-11+;3-2+;;;;;;;;;;;;/t20-,21-,24?;17-,18-,22-;7-,8-,12-;;;;;;;;;;;;/m111............/s1
InChIKeyGRPFLIXSQAVGBJ-QRXFEKNYSA-J
MW1848.14 g/mol
LogP15.81
Rot. Bonds25

About acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane

acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane (PubChem CID 158344816) has the molecular formula C72H101Cl4N16O19P3Sn and a molecular weight of 1848.14 g/mol. Its IUPAC name is acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane.

Molecular Properties

Compound Nameacetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane
PubChem CID158344816
Molecular FormulaC72H101Cl4N16O19P3Sn
Molecular Weight1848.14 g/mol
Exact Mass1846.44
IUPAC Nameacetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane
SMILESC.C.C.C.C.CC#N.CCOP(=O)(/C=C/[C@@H]1C[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O1)OCC.CCOP(=O)(/C=C/[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(NC)ncnc32)O1)OCC.CNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/P(=O)(O)O)C[C@H]1O.CNc1ncnc2nc[nH]c12.Cl[Sn](Cl)(Cl)Cl
InChIInChI=1S/C24H27O8P.C23H28N5O6P.C12H16N5O5P.C6H7N5.C2H3N.5CH4.4ClH.Sn/c1-3-28-33(27,29-4-2)16-15-20-17-21(31-22(25)18-11-7-5-8-12-18)24(30-20)32-23(26)19-13-9-6-10-14-19;1-4-31-35(30,32-5-2)12-11-17-13-18(34-23(29)16-9-7-6-8-10-16)22(33-17)28-15-27-19-20(24-3)25-14-26-21(19)28;1-13-10-9-11(15-5-14-10)17(6-16-9)12-8(18)4-7(22-12)2-3-23(19,20)21;1-7-5-4-6(10-2-8-4)11-3-9-5;1-2-3;;;;;;;;;;/h5-16,20-21,24H,3-4,17H2,1-2H3;6-12,14-15,17-18,22H,4-5,13H2,1-3H3,(H,24,25,26);2-3,5-8,12,18H,4H2,1H3,(H,13,14,15)(H2,19,20,21);2-3H,1H3,(H2,7,8,9,10,11);1H3;5*1H4;4*1H;/q;;;;;;;;;;;;;;+4/p-4/b16-15+;12-11+;3-2+;;;;;;;;;;;;/t20-,21-,24?;17-,18-,22-;7-,8-,12-;;;;;;;;;;;;/m111............/s1
InChIKeyGRPFLIXSQAVGBJ-QRXFEKNYSA-J
XLogP15.81
TPSA456.95 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001848.14
LogP ≤ 515.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane?
The IUPAC name of acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane (CID 158344816) is acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane.
What is the SMILES notation for acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane?
The canonical SMILES for acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane is C.C.C.C.C.CC#N.CCOP(=O)(/C=C/[C@@H]1C[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O1)OCC.CCOP(=O)(/C=C/[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(NC)ncnc32)O1)OCC.CNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/P(=O)(O)O)C[C@H]1O.CNc1ncnc2nc[nH]c12.Cl[Sn](Cl)(Cl)Cl.
What is the InChIKey of acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane?
The InChIKey is GRPFLIXSQAVGBJ-QRXFEKNYSA-J. The full InChI is InChI=1S/C24H27O8P.C23H28N5O6P.C12H16N5O5P.C6H7N5.C2H3N.5CH4.4ClH.Sn/c1-3-28-33(27,29-4-2)16-15-20-17-21(31-22(25)18-11-7-5-8-12-18)24(30-20)32-23(26)19-13-9-6-10-14-19;1-4-31-35(30,32-5-2)12-11-17-13-18(34-23(29)16-9-7-6-8-10-16)22(33-17)28-15-27-19-20(24-3)25-14-26-21(19)28;1-13-10-9-11(15-5-14-10)17(6-16-9)12-8(18)4-7(22-12)2-3-23(19,20)21;1-7-5-4-6(10-2-8-4)11-3-9-5;1-2-3;;;;;;;;;;/h5-16,20-21,24H,3-4,17H2,1-2H3;6-12,14-15,17-18,22H,4-5,13H2,1-3H3,(H,24,25,26);2-3,5-8,12,18H,4H2,1H3,(H,13,14,15)(H2,19,20,21);2-3H,1H3,(H2,7,8,9,10,11);1H3;5*1H4;4*1H;/q;;;;;;;;;;;;;;+4/p-4/b16-15+;12-11+;3-2+;;;;;;;;;;;;/t20-,21-,24?;17-,18-,22-;7-,8-,12-;;;;;;;;;;;;/m111............/s1.
What are the key properties of acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane?
acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane has a molecular weight of 1848.14 g/mol, XLogP of 15.81, 25 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;[(3R,5S)-2-benzoyloxy-5-[(E)-2-diethoxyphosphorylethenyl]oxolan-3-yl] benzoate;[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate;[(E)-2-[(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]ethenyl]phosphonic acid;methane;N-methyl-7H-purin-6-amine;tetrachlorostannane is sourced from PubChem (CID 158344816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).