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

C26H33N5O13P2 — CID 10233633

IUPAC[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)COP(=O)(O)CP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIInChI=1S/C26H33N5O13P2/c1-12(4-5-14-19(32)17-15(7-41-26(17)35)13(2)22(14)40-3)6-42-45(36,37)11-46(38,39)43-8-16-20(33)21(34)25(44-16)31-10-30-18-23(27)28-9-29-24(18)31/h4,9-10,16,20-21,25,32-34H,5-8,11H2,1-3H3,(H,36,37)(H,38,39)(H2,27,28,29)/b12-4+/t16-,20-,21-,25-/m0/s1
InChIKeyMCYWJNDIVYMDSF-XDKQCGSTSA-N
MW685.52 g/mol
LogP1.27
Rot. Bonds12

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

[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid (PubChem CID 10233633) has the molecular formula C26H33N5O13P2 and a molecular weight of 685.52 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid
PubChem CID10233633
Molecular FormulaC26H33N5O13P2
Molecular Weight685.52 g/mol
Exact Mass685.16
IUPAC Name[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)COP(=O)(O)CP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIInChI=1S/C26H33N5O13P2/c1-12(4-5-14-19(32)17-15(7-41-26(17)35)13(2)22(14)40-3)6-42-45(36,37)11-46(38,39)43-8-16-20(33)21(34)25(44-16)31-10-30-18-23(27)28-9-29-24(18)31/h4,9-10,16,20-21,25,32-34H,5-8,11H2,1-3H3,(H,36,37)(H,38,39)(H2,27,28,29)/b12-4+/t16-,20-,21-,25-/m0/s1
InChIKeyMCYWJNDIVYMDSF-XDKQCGSTSA-N
XLogP1.27
TPSA268.13 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.52
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid?
The IUPAC name of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid (CID 10233633) is [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid.
What is the SMILES notation for [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid?
The canonical SMILES for [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid is COc1c(C)c2c(c(O)c1C/C=C(\C)COP(=O)(O)CP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2.
What is the InChIKey of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid?
The InChIKey is MCYWJNDIVYMDSF-XDKQCGSTSA-N. The full InChI is InChI=1S/C26H33N5O13P2/c1-12(4-5-14-19(32)17-15(7-41-26(17)35)13(2)22(14)40-3)6-42-45(36,37)11-46(38,39)43-8-16-20(33)21(34)25(44-16)31-10-30-18-23(27)28-9-29-24(18)31/h4,9-10,16,20-21,25,32-34H,5-8,11H2,1-3H3,(H,36,37)(H,38,39)(H2,27,28,29)/b12-4+/t16-,20-,21-,25-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid?
[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid has a molecular weight of 685.52 g/mol, XLogP of 1.27, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]phosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 10233633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).