[(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid

C28H32N6O13P2 — CID 72947912

IUPAC[(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid
SMILESCOc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccncc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIInChI=1S/C28H32N6O13P2/c1-13-16-9-44-28(38)18(16)20(35)15(23(13)43-2)5-8-45-48(39,40)12-49(41,42)46-10-17-21(36)22(37)27(47-17)34-11-31-19-24(29)32-25(33-26(19)34)14-3-6-30-7-4-14/h3-4,6-7,11,17,21-22,27,35-37H,5,8-10,12H2,1-2H3,(H,39,40)(H,41,42)(H2,29,32,33)/t17-,21-,22-,27-/m1/s1
InChIKeyDWDABWMZISXJQU-NWJBROMHSA-N
MW722.54 g/mol
LogP1.39
Rot. Bonds12

About [(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid

[(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid (PubChem CID 72947912) has the molecular formula C28H32N6O13P2 and a molecular weight of 722.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid
PubChem CID72947912
Molecular FormulaC28H32N6O13P2
Molecular Weight722.54 g/mol
Exact Mass722.15
IUPAC Name[(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid
SMILESCOc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccncc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIInChI=1S/C28H32N6O13P2/c1-13-16-9-44-28(38)18(16)20(35)15(23(13)43-2)5-8-45-48(39,40)12-49(41,42)46-10-17-21(36)22(37)27(47-17)34-11-31-19-24(29)32-25(33-26(19)34)14-3-6-30-7-4-14/h3-4,6-7,11,17,21-22,27,35-37H,5,8-10,12H2,1-2H3,(H,39,40)(H,41,42)(H2,29,32,33)/t17-,21-,22-,27-/m1/s1
InChIKeyDWDABWMZISXJQU-NWJBROMHSA-N
XLogP1.39
TPSA281.02 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.54
LogP ≤ 51.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid (CID 72947912) is [(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid is COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccncc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid?
The InChIKey is DWDABWMZISXJQU-NWJBROMHSA-N. The full InChI is InChI=1S/C28H32N6O13P2/c1-13-16-9-44-28(38)18(16)20(35)15(23(13)43-2)5-8-45-48(39,40)12-49(41,42)46-10-17-21(36)22(37)27(47-17)34-11-31-19-24(29)32-25(33-26(19)34)14-3-6-30-7-4-14/h3-4,6-7,11,17,21-22,27,35-37H,5,8-10,12H2,1-2H3,(H,39,40)(H,41,42)(H2,29,32,33)/t17-,21-,22-,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid?
[(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid has a molecular weight of 722.54 g/mol, XLogP of 1.39, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-amino-2-pyridin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 72947912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).