[(2R,3S,4R,5R)-5-(6-amino-2-ethylpurin-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

C25H33N5O13P2 — CID 23648229

IUPAC[(2R,3S,4R,5R)-5-(6-amino-2-ethylpurin-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
SMILESCCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C25H33N5O13P2/c1-4-15-28-22(26)17-23(29-15)30(9-27-17)24-20(33)19(32)14(43-24)8-42-45(37,38)10-44(35,36)41-6-5-12-18(31)16-13(7-40-25(16)34)11(2)21(12)39-3/h9,14,19-20,24,31-33H,4-8,10H2,1-3H3,(H,35,36)(H,37,38)(H2,26,28,29)/t14-,19-,20-,24-/m1/s1
InChIKeyJGKVLOVOUVLRSP-DFOYNDKMSA-N
MW673.51 g/mol
LogP0.89
Rot. Bonds12

About [(2R,3S,4R,5R)-5-(6-amino-2-ethylpurin-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-ethylpurin-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 23648229) has the molecular formula C25H33N5O13P2 and a molecular weight of 673.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-ethylpurin-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-ethylpurin-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 CID23648229
Molecular FormulaC25H33N5O13P2
Molecular Weight673.51 g/mol
Exact Mass673.16
IUPAC Name[(2R,3S,4R,5R)-5-(6-amino-2-ethylpurin-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
SMILESCCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C25H33N5O13P2/c1-4-15-28-22(26)17-23(29-15)30(9-27-17)24-20(33)19(32)14(43-24)8-42-45(37,38)10-44(35,36)41-6-5-12-18(31)16-13(7-40-25(16)34)11(2)21(12)39-3/h9,14,19-20,24,31-33H,4-8,10H2,1-3H3,(H,35,36)(H,37,38)(H2,26,28,29)/t14-,19-,20-,24-/m1/s1
InChIKeyJGKVLOVOUVLRSP-DFOYNDKMSA-N
XLogP0.89
TPSA268.13 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.51
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(6-amino-2-ethylpurin-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-ethylpurin-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-ethylpurin-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 23648229) is [(2R,3S,4R,5R)-5-(6-amino-2-ethylpurin-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-ethylpurin-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-ethylpurin-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 CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-2-ethylpurin-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 JGKVLOVOUVLRSP-DFOYNDKMSA-N. The full InChI is InChI=1S/C25H33N5O13P2/c1-4-15-28-22(26)17-23(29-15)30(9-27-17)24-20(33)19(32)14(43-24)8-42-45(37,38)10-44(35,36)41-6-5-12-18(31)16-13(7-40-25(16)34)11(2)21(12)39-3/h9,14,19-20,24,31-33H,4-8,10H2,1-3H3,(H,35,36)(H,37,38)(H2,26,28,29)/t14-,19-,20-,24-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-2-ethylpurin-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-ethylpurin-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 673.51 g/mol, XLogP of 0.89, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-amino-2-ethylpurin-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 23648229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).