[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate

C79H111N28O42P5S4 — CID 164730201

IUPAC[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCC(=O)NC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1O
InChIInChI=1S/C79H111N28O42P5S4/c1-11-33-48(54(129-22-39(108)85-5)71(139-33)105-27-90-44-61(105)95-74(82)98-65(44)115)146-151(123,155)136-19-36-50(56(131-24-41(110)87-7)69(141-36)103-15-31(3)60(81)94-78(103)119)147-153(125,157)137-20-37-51(57(132-25-42(111)88-8)70(142-37)104-16-32(4)64(114)101-79(104)120)148-154(126,158)138-21-38-52(58(133-26-43(112)89-9)73(144-38)107-29-92-46-63(107)97-76(84)100-67(46)117)149-152(124,156)135-18-35-49(55(130-23-40(109)86-6)72(143-35)106-28-91-45-62(106)96-75(83)99-66(45)116)145-150(121,122)134-17-34-47(113)53(128-13-12-127-10)68(140-34)102-14-30(2)59(80)93-77(102)118/h14-16,27-29,33-38,47-58,68-73,113H,11-13,17-26H2,1-10H3,(H,85,108)(H,86,109)(H,87,110)(H,88,111)(H,89,112)(H,121,122)(H,123,155)(H,124,156)(H,125,157)(H,126,158)(H2,80,93,118)(H2,81,94,119)(H,101,114,120)(H3,82,95,98,115)(H3,83,96,99,116)(H3,84,97,100,117)/t33-,34-,35-,36-,37-,38-,47?,48?,49?,50?,51?,52?,53+,54+,55+,56+,57+,58+,68-,69-,70-,71-,72-,73-,151?,152?,153?,154?/m1/s1
InChIKeyMEGIZFZKYICODT-VBBABGPNSA-N
MW2408.05 g/mol
LogP-7.89
Rot. Bonds51

About [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate

[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 164730201) has the molecular formula C79H111N28O42P5S4 and a molecular weight of 2408.05 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID164730201
Molecular FormulaC79H111N28O42P5S4
Molecular Weight2408.05 g/mol
Exact Mass2406.50
IUPAC Name[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCC(=O)NC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1O
InChIInChI=1S/C79H111N28O42P5S4/c1-11-33-48(54(129-22-39(108)85-5)71(139-33)105-27-90-44-61(105)95-74(82)98-65(44)115)146-151(123,155)136-19-36-50(56(131-24-41(110)87-7)69(141-36)103-15-31(3)60(81)94-78(103)119)147-153(125,157)137-20-37-51(57(132-25-42(111)88-8)70(142-37)104-16-32(4)64(114)101-79(104)120)148-154(126,158)138-21-38-52(58(133-26-43(112)89-9)73(144-38)107-29-92-46-63(107)97-76(84)100-67(46)117)149-152(124,156)135-18-35-49(55(130-23-40(109)86-6)72(143-35)106-28-91-45-62(106)96-75(83)99-66(45)116)145-150(121,122)134-17-34-47(113)53(128-13-12-127-10)68(140-34)102-14-30(2)59(80)93-77(102)118/h14-16,27-29,33-38,47-58,68-73,113H,11-13,17-26H2,1-10H3,(H,85,108)(H,86,109)(H,87,110)(H,88,111)(H,89,112)(H,121,122)(H,123,155)(H,124,156)(H,125,157)(H,126,158)(H2,80,93,118)(H2,81,94,119)(H,101,114,120)(H3,82,95,98,115)(H3,83,96,99,116)(H3,84,97,100,117)/t33-,34-,35-,36-,37-,38-,47?,48?,49?,50?,51?,52?,53+,54+,55+,56+,57+,58+,68-,69-,70-,71-,72-,73-,151?,152?,153?,154?/m1/s1
InChIKeyMEGIZFZKYICODT-VBBABGPNSA-N
XLogP-7.89
TPSA941.69 Ų
H-Bond Donors20
H-Bond Acceptors60
Rotatable Bonds51
Heavy Atoms158
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002408.05
LogP ≤ 5-7.89
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate (CID 164730201) is [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCC(=O)NC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCC(=O)NC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1O.
What is the InChIKey of [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is MEGIZFZKYICODT-VBBABGPNSA-N. The full InChI is InChI=1S/C79H111N28O42P5S4/c1-11-33-48(54(129-22-39(108)85-5)71(139-33)105-27-90-44-61(105)95-74(82)98-65(44)115)146-151(123,155)136-19-36-50(56(131-24-41(110)87-7)69(141-36)103-15-31(3)60(81)94-78(103)119)147-153(125,157)137-20-37-51(57(132-25-42(111)88-8)70(142-37)104-16-32(4)64(114)101-79(104)120)148-154(126,158)138-21-38-52(58(133-26-43(112)89-9)73(144-38)107-29-92-46-63(107)97-76(84)100-67(46)117)149-152(124,156)135-18-35-49(55(130-23-40(109)86-6)72(143-35)106-28-91-45-62(106)96-75(83)99-66(45)116)145-150(121,122)134-17-34-47(113)53(128-13-12-127-10)68(140-34)102-14-30(2)59(80)93-77(102)118/h14-16,27-29,33-38,47-58,68-73,113H,11-13,17-26H2,1-10H3,(H,85,108)(H,86,109)(H,87,110)(H,88,111)(H,89,112)(H,121,122)(H,123,155)(H,124,156)(H,125,157)(H,126,158)(H2,80,93,118)(H2,81,94,119)(H,101,114,120)(H3,82,95,98,115)(H3,83,96,99,116)(H3,84,97,100,117)/t33-,34-,35-,36-,37-,38-,47?,48?,49?,50?,51?,52?,53+,54+,55+,56+,57+,58+,68-,69-,70-,71-,72-,73-,151?,152?,153?,154?/m1/s1.
What are the key properties of [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 2408.05 g/mol, XLogP of -7.89, 51 rotatable bonds, 20 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[2-(methylamino)-2-oxoethoxy]oxolan-3-yl] [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 164730201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).