About [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate (PubChem CID 155636838) has the molecular formula C71H95N21O41P6S4
and a molecular weight of 2212.76 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate.
Frequently Asked Questions
What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate (CID 155636838) is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate is COCCOC1[C@@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)[C@H]2OP(=O)(O)OC[C@]23O[C@@H](n4cc(C)c(=O)[nH]c4=O)C(O[C@H]2C)[C@H]3OP(=O)(O)OC[C@]23O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O[C@H]2C)[C@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(O)(=S)OC)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?
The InChIKey is GDEGDRCKVCOSFV-ONKLSEJQSA-N. The full InChI is InChI=1S/C71H95N21O41P6S4/c1-28-15-87(67(99)84-56(28)94)39-13-33(128-136(106,140)112-8)36(122-39)19-115-137(107,141)129-34-14-40(88-16-29(2)57(95)85-68(88)100)123-37(34)20-116-139(109,143)133-51-49-64(92-27-79-43-55(92)81-66(74)83-60(43)98)127-71(51,32(5)121-49)23-119-135(104,105)132-50-48-63(89-17-30(3)58(96)86-69(89)101)126-70(50,31(4)120-48)22-118-134(102,103)130-45-38(125-62(47(45)114-12-10-111-7)91-26-78-42-54(91)80-65(73)82-59(42)97)21-117-138(108,142)131-44-35(18-93)124-61(46(44)113-11-9-110-6)90-25-77-41-52(72)75-24-76-53(41)90/h15-17,24-27,31-40,44-51,61-64,93H,9-14,18-23H2,1-8H3,(H,102,103)(H,104,105)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H2,72,75,76)(H,84,94,99)(H,85,95,100)(H,86,96,101)(H3,73,80,82,97)(H3,74,81,83,98)/t31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,44-,45-,46?,47?,48?,49?,50+,51+,61+,62+,63+,64+,70-,71-,136?,137?,138?,139?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate has a molecular weight of 2212.76 g/mol, XLogP of -2.94, 43 rotatable bonds, 15 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-[hydroxy-[[(2R,3R,5R)-3-[hydroxy-[[(2R,3R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 155636838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).