[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C77H98N31O46P7 — CID 165366025

IUPAC[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C77H98N31O46P7/c1-30-16-104(77(118)100-67(30)111)54-9-32(39(17-109)140-54)148-156(121,122)134-19-41-33(10-51(142-41)101-5-2-47(78)91-74(101)115)149-157(123,124)135-20-42-34(11-52(143-42)102-6-3-48(79)92-75(102)116)150-158(125,126)136-21-43-35(12-53(144-43)103-7-4-49(80)93-76(103)117)151-159(127,128)137-23-45-37(14-56(146-45)107-28-89-60-65(107)95-72(83)98-69(60)113)153-161(131,132)139-24-46-38(15-57(147-46)108-29-90-61-66(108)96-73(84)99-70(61)114)154-160(129,130)138-22-44-36(13-55(145-44)106-27-88-59-64(106)94-71(82)97-68(59)112)152-155(119,120)133-18-40-31(110)8-50(141-40)105-26-87-58-62(81)85-25-86-63(58)105/h2-7,16,25-29,31-46,50-57,109-110H,8-15,17-24H2,1H3,(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,78,91,115)(H2,79,92,116)(H2,80,93,117)(H2,81,85,86)(H,100,111,118)(H3,82,94,97,112)(H3,83,95,98,113)(H3,84,96,99,114)/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,50+,51+,52+,53+,54+,55+,56+,57+/m0/s1
InChIKeyTVYQBYJHITYFLF-PFOMJVSYSA-N
MW2410.62 g/mol
LogP-3.90
Rot. Bonds44

About [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 165366025) has the molecular formula C77H98N31O46P7 and a molecular weight of 2410.62 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID165366025
Molecular FormulaC77H98N31O46P7
Molecular Weight2410.62 g/mol
Exact Mass2409.44
IUPAC Name[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C77H98N31O46P7/c1-30-16-104(77(118)100-67(30)111)54-9-32(39(17-109)140-54)148-156(121,122)134-19-41-33(10-51(142-41)101-5-2-47(78)91-74(101)115)149-157(123,124)135-20-42-34(11-52(143-42)102-6-3-48(79)92-75(102)116)150-158(125,126)136-21-43-35(12-53(144-43)103-7-4-49(80)93-76(103)117)151-159(127,128)137-23-45-37(14-56(146-45)107-28-89-60-65(107)95-72(83)98-69(60)113)153-161(131,132)139-24-46-38(15-57(147-46)108-29-90-61-66(108)96-73(84)99-70(61)114)154-160(129,130)138-22-44-36(13-55(145-44)106-27-88-59-64(106)94-71(82)97-68(59)112)152-155(119,120)133-18-40-31(110)8-50(141-40)105-26-87-58-62(81)85-25-86-63(58)105/h2-7,16,25-29,31-46,50-57,109-110H,8-15,17-24H2,1H3,(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,78,91,115)(H2,79,92,116)(H2,80,93,117)(H2,81,85,86)(H,100,111,118)(H3,82,94,97,112)(H3,83,95,98,113)(H3,84,96,99,114)/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,50+,51+,52+,53+,54+,55+,56+,57+/m0/s1
InChIKeyTVYQBYJHITYFLF-PFOMJVSYSA-N
XLogP-3.90
TPSA1080.60 Ų
H-Bond Donors20
H-Bond Acceptors66
Rotatable Bonds44
Heavy Atoms161
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002410.62
LogP ≤ 5-3.90
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1066

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 165366025) is [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is TVYQBYJHITYFLF-PFOMJVSYSA-N. The full InChI is InChI=1S/C77H98N31O46P7/c1-30-16-104(77(118)100-67(30)111)54-9-32(39(17-109)140-54)148-156(121,122)134-19-41-33(10-51(142-41)101-5-2-47(78)91-74(101)115)149-157(123,124)135-20-42-34(11-52(143-42)102-6-3-48(79)92-75(102)116)150-158(125,126)136-21-43-35(12-53(144-43)103-7-4-49(80)93-76(103)117)151-159(127,128)137-23-45-37(14-56(146-45)107-28-89-60-65(107)95-72(83)98-69(60)113)153-161(131,132)139-24-46-38(15-57(147-46)108-29-90-61-66(108)96-73(84)99-70(61)114)154-160(129,130)138-22-44-36(13-55(145-44)106-27-88-59-64(106)94-71(82)97-68(59)112)152-155(119,120)133-18-40-31(110)8-50(141-40)105-26-87-58-62(81)85-25-86-63(58)105/h2-7,16,25-29,31-46,50-57,109-110H,8-15,17-24H2,1H3,(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,78,91,115)(H2,79,92,116)(H2,80,93,117)(H2,81,85,86)(H,100,111,118)(H3,82,94,97,112)(H3,83,95,98,113)(H3,84,96,99,114)/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,50+,51+,52+,53+,54+,55+,56+,57+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 2410.62 g/mol, XLogP of -3.90, 44 rotatable bonds, 20 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 165366025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).