disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate

C29H31N5Na2O13P2 — CID 23657416

IUPACdisodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate
SMILESCOc1c(C)c2c(c(O)c1CCOP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccccc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2.[Na+].[Na+]
InChIInChI=1S/C29H33N5O13P2.2Na/c1-14-17-10-44-29(38)19(17)21(35)16(24(14)43-2)8-9-45-48(39,40)13-49(41,42)46-11-18-22(36)23(37)28(47-18)34-12-31-20-25(30)32-26(33-27(20)34)15-6-4-3-5-7-15;;/h3-7,12,18,22-23,28,35-37H,8-11,13H2,1-2H3,(H,39,40)(H,41,42)(H2,30,32,33);;/q;2*+1/p-2/t18-,22-,23-,28-;;/m1../s1
InChIKeyNZTJWAXLRYNVMH-UARGYDIWSA-L
MW765.52 g/mol
LogP-5.26
Rot. Bonds12

About disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate

disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate (PubChem CID 23657416) has the molecular formula C29H31N5Na2O13P2 and a molecular weight of 765.52 g/mol. Its IUPAC name is disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate.

Molecular Properties

Compound Namedisodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate
PubChem CID23657416
Molecular FormulaC29H31N5Na2O13P2
Molecular Weight765.52 g/mol
Exact Mass765.12
IUPAC Namedisodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate
SMILESCOc1c(C)c2c(c(O)c1CCOP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccccc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2.[Na+].[Na+]
InChIInChI=1S/C29H33N5O13P2.2Na/c1-14-17-10-44-29(38)19(17)21(35)16(24(14)43-2)8-9-45-48(39,40)13-49(41,42)46-11-18-22(36)23(37)28(47-18)34-12-31-20-25(30)32-26(33-27(20)34)15-6-4-3-5-7-15;;/h3-7,12,18,22-23,28,35-37H,8-11,13H2,1-2H3,(H,39,40)(H,41,42)(H2,30,32,33);;/q;2*+1/p-2/t18-,22-,23-,28-;;/m1../s1
InChIKeyNZTJWAXLRYNVMH-UARGYDIWSA-L
XLogP-5.26
TPSA273.79 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.52
LogP ≤ 5-5.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate with MolForge

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Related Compounds

[(2R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57219751
[(2R,3S,4R,5R)-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 6475540
6-[2-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methylamino]ethyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 46839190
tetrasodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]methyl-oxidophosphoryl]oxy-oxidophosphoryl]methyl]phosphinate
CID 56673378
[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053418
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 23257716
[(2R,3S,4R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46877350
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 171157402
[[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 6604891
[[(2R,3S,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175500788
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate?
The IUPAC name of disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate (CID 23657416) is disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate.
What is the SMILES notation for disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate?
The canonical SMILES for disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate is COc1c(C)c2c(c(O)c1CCOP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccccc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate?
The InChIKey is NZTJWAXLRYNVMH-UARGYDIWSA-L. The full InChI is InChI=1S/C29H33N5O13P2.2Na/c1-14-17-10-44-29(38)19(17)21(35)16(24(14)43-2)8-9-45-48(39,40)13-49(41,42)46-11-18-22(36)23(37)28(47-18)34-12-31-20-25(30)32-26(33-27(20)34)15-6-4-3-5-7-15;;/h3-7,12,18,22-23,28,35-37H,8-11,13H2,1-2H3,(H,39,40)(H,41,42)(H2,30,32,33);;/q;2*+1/p-2/t18-,22-,23-,28-;;/m1../s1.
What are the key properties of disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate?
disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate has a molecular weight of 765.52 g/mol, XLogP of -5.26, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy-oxidophosphoryl]methyl]phosphinate is sourced from PubChem (CID 23657416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).