[(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

C28H31ClN7O8P — CID 152803050

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
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
InChIInChI=1S/C28H31ClN7O8P/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/h1-8,13,15,21,23-24,27,31,37-38H,9-12,14H2,(H4-,30,32,33,34,39,40,41)/t21-,23?,24+,27-/m1/s1
InChIKeySOOPOYRKODFSCR-UOXSXUMGSA-N
MW660.02 g/mol
LogP0.74
Rot. Bonds12

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]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate (PubChem CID 152803050) has the molecular formula C28H31ClN7O8P and a molecular weight of 660.02 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.

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
PubChem CID152803050
Molecular FormulaC28H31ClN7O8P
Molecular Weight660.02 g/mol
Exact Mass659.17
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
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
InChIInChI=1S/C28H31ClN7O8P/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/h1-8,13,15,21,23-24,27,31,37-38H,9-12,14H2,(H4-,30,32,33,34,39,40,41)/t21-,23?,24+,27-/m1/s1
InChIKeySOOPOYRKODFSCR-UOXSXUMGSA-N
XLogP0.74
TPSA216.68 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.02
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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?
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 (CID 152803050) 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.
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?
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 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.
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?
The InChIKey is SOOPOYRKODFSCR-UOXSXUMGSA-N. The full InChI is InChI=1S/C28H31ClN7O8P/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/h1-8,13,15,21,23-24,27,31,37-38H,9-12,14H2,(H4-,30,32,33,34,39,40,41)/t21-,23?,24+,27-/m1/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]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate has a molecular weight of 660.02 g/mol, XLogP of 0.74, 12 rotatable bonds, 6 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 152803050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).