[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate

C47H47Cl2F3N12O14 — CID 157404448

IUPAC[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate
SMILESO.O=C(O)C(F)(F)F.O=C(O[C@H](c1ccc(Cl)cc1)[C@H]1O[C@@H](n2cnc3c(NO)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.ONc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.[H]/N=N/[H].[H][H]
InChIInChI=1S/C29H24ClN5O6.C16H16ClN5O5.C2HF3O2.H2N2.H2O.H2/c30-20-12-10-18(11-13-20)24(41-29(38)19-8-6-17(7-9-19)16-4-2-1-3-5-16)25-22(36)23(37)28(40-25)35-15-33-21-26(34-39)31-14-32-27(21)35;17-8-3-1-7(2-4-8)10(23)13-11(24)12(25)16(27-13)22-6-20-9-14(21-26)18-5-19-15(9)22;3-2(4,5)1(6)7;1-2;;/h1-15,22-25,28,36-37,39H,(H,31,32,34);1-6,10-13,16,23-26H,(H,18,19,21);(H,6,7);1-2H;1H2;1H/b;;;2-1+;;/t22-,23+,24+,25-,28+;10-,11+,12-,13-,16-;;;;/m01..../s1
InChIKeyYTUUOBBCQIAZQQ-CNBMGBAVSA-N
MW1131.86 g/mol
LogP5.45
Rot. Bonds11

About [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate

[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 157404448) has the molecular formula C47H47Cl2F3N12O14 and a molecular weight of 1131.86 g/mol. Its IUPAC name is [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Name[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate
PubChem CID157404448
Molecular FormulaC47H47Cl2F3N12O14
Molecular Weight1131.86 g/mol
Exact Mass1130.27
IUPAC Name[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate
SMILESO.O=C(O)C(F)(F)F.O=C(O[C@H](c1ccc(Cl)cc1)[C@H]1O[C@@H](n2cnc3c(NO)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.ONc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.[H]/N=N/[H].[H][H]
InChIInChI=1S/C29H24ClN5O6.C16H16ClN5O5.C2HF3O2.H2N2.H2O.H2/c30-20-12-10-18(11-13-20)24(41-29(38)19-8-6-17(7-9-19)16-4-2-1-3-5-16)25-22(36)23(37)28(40-25)35-15-33-21-26(34-39)31-14-32-27(21)35;17-8-3-1-7(2-4-8)10(23)13-11(24)12(25)16(27-13)22-6-20-9-14(21-26)18-5-19-15(9)22;3-2(4,5)1(6)7;1-2;;/h1-15,22-25,28,36-37,39H,(H,31,32,34);1-6,10-13,16,23-26H,(H,18,19,21);(H,6,7);1-2H;1H2;1H/b;;;2-1+;;/t22-,23+,24+,25-,28+;10-,11+,12-,13-,16-;;;;/m01..../s1
InChIKeyYTUUOBBCQIAZQQ-CNBMGBAVSA-N
XLogP5.45
TPSA414.13 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.86
LogP ≤ 55.45
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate (CID 157404448) is [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate is O.O=C(O)C(F)(F)F.O=C(O[C@H](c1ccc(Cl)cc1)[C@H]1O[C@@H](n2cnc3c(NO)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.ONc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.[H]/N=N/[H].[H][H].
What is the InChIKey of [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is YTUUOBBCQIAZQQ-CNBMGBAVSA-N. The full InChI is InChI=1S/C29H24ClN5O6.C16H16ClN5O5.C2HF3O2.H2N2.H2O.H2/c30-20-12-10-18(11-13-20)24(41-29(38)19-8-6-17(7-9-19)16-4-2-1-3-5-16)25-22(36)23(37)28(40-25)35-15-33-21-26(34-39)31-14-32-27(21)35;17-8-3-1-7(2-4-8)10(23)13-11(24)12(25)16(27-13)22-6-20-9-14(21-26)18-5-19-15(9)22;3-2(4,5)1(6)7;1-2;;/h1-15,22-25,28,36-37,39H,(H,31,32,34);1-6,10-13,16,23-26H,(H,18,19,21);(H,6,7);1-2H;1H2;1H/b;;;2-1+;;/t22-,23+,24+,25-,28+;10-,11+,12-,13-,16-;;;;/m01..../s1.
What are the key properties of [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate?
[(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 1131.86 g/mol, XLogP of 5.45, 11 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;diazene;molecular hydrogen;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 157404448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).