[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid

C28H37N5O13P2 — CID 46876259

IUPAC[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCCOP(=O)(O)CP(=O)(O)OC[C@@H]1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIInChI=1S/C28H37N5O13P2/c1-14(6-7-16-21(34)19-17(9-43-28(19)37)15(2)24(16)42-3)5-4-8-44-47(38,39)13-48(40,41)45-10-18-22(35)23(36)27(46-18)33-12-32-20-25(29)30-11-31-26(20)33/h6,11-12,18,22-23,27,34-36H,4-5,7-10,13H2,1-3H3,(H,38,39)(H,40,41)(H2,29,30,31)/b14-6+/t18-,22-,23-,27?/m0/s1
InChIKeyGEDBIZYYBQEOSL-OCLPFOHUSA-N
MW713.57 g/mol
LogP2.05
Rot. Bonds14

About [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid

[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid (PubChem CID 46876259) has the molecular formula C28H37N5O13P2 and a molecular weight of 713.57 g/mol. Its IUPAC name is [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid
PubChem CID46876259
Molecular FormulaC28H37N5O13P2
Molecular Weight713.57 g/mol
Exact Mass713.19
IUPAC Name[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCCOP(=O)(O)CP(=O)(O)OC[C@@H]1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIInChI=1S/C28H37N5O13P2/c1-14(6-7-16-21(34)19-17(9-43-28(19)37)15(2)24(16)42-3)5-4-8-44-47(38,39)13-48(40,41)45-10-18-22(35)23(36)27(46-18)33-12-32-20-25(29)30-11-31-26(20)33/h6,11-12,18,22-23,27,34-36H,4-5,7-10,13H2,1-3H3,(H,38,39)(H,40,41)(H2,29,30,31)/b14-6+/t18-,22-,23-,27?/m0/s1
InChIKeyGEDBIZYYBQEOSL-OCLPFOHUSA-N
XLogP2.05
TPSA268.13 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.57
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid?
The IUPAC name of [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid (CID 46876259) is [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid.
What is the SMILES notation for [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid?
The canonical SMILES for [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid is COc1c(C)c2c(c(O)c1C/C=C(\C)CCCOP(=O)(O)CP(=O)(O)OC[C@@H]1OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2.
What is the InChIKey of [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid?
The InChIKey is GEDBIZYYBQEOSL-OCLPFOHUSA-N. The full InChI is InChI=1S/C28H37N5O13P2/c1-14(6-7-16-21(34)19-17(9-43-28(19)37)15(2)24(16)42-3)5-4-8-44-47(38,39)13-48(40,41)45-10-18-22(35)23(36)27(46-18)33-12-32-20-25(29)30-11-31-26(20)33/h6,11-12,18,22-23,27,34-36H,4-5,7-10,13H2,1-3H3,(H,38,39)(H,40,41)(H2,29,30,31)/b14-6+/t18-,22-,23-,27?/m0/s1.
What are the key properties of [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid?
[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid has a molecular weight of 713.57 g/mol, XLogP of 2.05, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoxy]phosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 46876259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).