[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C46H51Cl2N12O17P2- — CID 159706483

IUPAC[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESNc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])NCCc2c[nH]c3ccccc23)C(O)[C@@H]1O.Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])[O-])C(O)[C@@H]1O
InChIInChI=1S/C28H31ClN7O8P.C18H21ClN5O9P/c29-17-5-7-18(8-6-17)42-12-11-35-15-36(25-22(35)26(39)34-28(30)33-25)27-24(38)23(37)21(44-27)14-43-45(40,41)32-10-9-16-13-31-20-4-2-1-3-19(16)20;19-9-1-3-10(4-2-9)31-6-5-23-8-24(15-12(23)16(27)22-18(20)21-15)17-14(26)13(25)11(33-17)7-32-34(28,29)30/h1-8,13,15,21,23-24,27,31,37-38H,9-12,14H2,(H4-,30,32,33,34,39,40,41);1-4,8,11,13-14,17,25-26H,5-7H2,(H4-,20,21,22,27,28,29,30)/p-1/t21-,23?,24+,27-;11-,13?,14+,17-/m11/s1
InChIKeyMYGWRKREFBGUEW-CVIRTZIFSA-M
MW1176.83 g/mol
LogP-1.46
Rot. Bonds20

About [(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 159706483) has the molecular formula C46H51Cl2N12O17P2- and a molecular weight of 1176.83 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
PubChem CID159706483
Molecular FormulaC46H51Cl2N12O17P2-
Molecular Weight1176.83 g/mol
Exact Mass1175.24
IUPAC Name[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESNc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])NCCc2c[nH]c3ccccc23)C(O)[C@@H]1O.Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])[O-])C(O)[C@@H]1O
InChIInChI=1S/C28H31ClN7O8P.C18H21ClN5O9P/c29-17-5-7-18(8-6-17)42-12-11-35-15-36(25-22(35)26(39)34-28(30)33-25)27-24(38)23(37)21(44-27)14-43-45(40,41)32-10-9-16-13-31-20-4-2-1-3-19(16)20;19-9-1-3-10(4-2-9)31-6-5-23-8-24(15-12(23)16(27)22-18(20)21-15)17-14(26)13(25)11(33-17)7-32-34(28,29)30/h1-8,13,15,21,23-24,27,31,37-38H,9-12,14H2,(H4-,30,32,33,34,39,40,41);1-4,8,11,13-14,17,25-26H,5-7H2,(H4-,20,21,22,27,28,29,30)/p-1/t21-,23?,24+,27-;11-,13?,14+,17-/m11/s1
InChIKeyMYGWRKREFBGUEW-CVIRTZIFSA-M
XLogP-1.46
TPSA428.60 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.83
LogP ≤ 5-1.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate with MolForge

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Launch Full Analysis

Related Compounds

2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(2-methylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one
CID 137631594
[(2R,3S,4R,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic acid
CID 137633881
2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one
CID 137639987
2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(3-methylsulfanylpropoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one
CID 137642183
[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-chloroimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 153488534
1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate
CID 136601341
[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 137179273
[3-[[(2S,6R)-6-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-4-benzylmorpholin-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 137192381
[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate
CID 152803050
2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(2-methylsulfanylethoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one
CID 153117973
2-amino-7-[2-(4-chlorophenoxy)ethyl]-9-[(2R,3S,5R)-3,4-dihydroxy-5-[[[2-(1H-indol-3-yl)ethylamino]-(4-methylsulfanylbutoxy)phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-9-ium-6-one
CID 153456852
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid
CID 159481435

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of [(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 159706483) is [(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for [(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate is Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])NCCc2c[nH]c3ccccc23)C(O)[C@@H]1O.Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])[O-])C(O)[C@@H]1O.
What is the InChIKey of [(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is MYGWRKREFBGUEW-CVIRTZIFSA-M. The full InChI is InChI=1S/C28H31ClN7O8P.C18H21ClN5O9P/c29-17-5-7-18(8-6-17)42-12-11-35-15-36(25-22(35)26(39)34-28(30)33-25)27-24(38)23(37)21(44-27)14-43-45(40,41)32-10-9-16-13-31-20-4-2-1-3-19(16)20;19-9-1-3-10(4-2-9)31-6-5-23-8-24(15-12(23)16(27)22-18(20)21-15)17-14(26)13(25)11(33-17)7-32-34(28,29)30/h1-8,13,15,21,23-24,27,31,37-38H,9-12,14H2,(H4-,30,32,33,34,39,40,41);1-4,8,11,13-14,17,25-26H,5-7H2,(H4-,20,21,22,27,28,29,30)/p-1/t21-,23?,24+,27-;11-,13?,14+,17-/m11/s1.
What are the key properties of [(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 1176.83 g/mol, XLogP of -1.46, 20 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 159706483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).