[(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate

C79H108N27O41P7S5 — CID 162456995

IUPAC[(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
SMILESCCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCCOC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OCCOC)C1OP(=O)(O)OC
InChIInChI=1S/C79H108N27O41P7S5/c1-8-9-37-38(14-49(134-37)101-20-35(3)69(107)98-78(101)112)141-150(118,155)129-22-43-39(15-50(135-43)100-19-34(2)62(80)93-77(100)111)142-151(119,156)130-23-44-40(16-51(136-44)102-21-36(4)70(108)99-79(102)113)143-152(120,157)131-24-45-41(17-52(137-45)103-30-89-54-63(81)85-28-87-65(54)103)144-153(121,158)132-25-46-42(18-53(138-46)104-31-91-56-67(104)94-75(83)96-71(56)109)145-154(122,159)133-27-48-59(61(127-13-11-124-6)74(140-48)106-33-92-57-68(106)95-76(84)97-72(57)110)147-149(116,117)128-26-47-58(146-148(114,115)125-7)60(126-12-10-123-5)73(139-47)105-32-90-55-64(82)86-29-88-66(55)105/h19-21,28-33,37-53,58-61,73-74H,8-18,22-27H2,1-7H3,(H,114,115)(H,116,117)(H,118,155)(H,119,156)(H,120,157)(H,121,158)(H,122,159)(H2,80,93,111)(H2,81,85,87)(H2,82,86,88)(H,98,107,112)(H,99,108,113)(H3,83,94,96,109)(H3,84,95,97,110)/t37-,38?,39?,40?,41?,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,58?,59?,60+,61+,73-,74-,150?,151?,152?,153?,154?/m1/s1
InChIKeyOKJKKPPWVANXEK-PCENEUIHSA-N
MW2469.03 g/mol
LogP0.77
Rot. Bonds50

About [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate

[(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 162456995) has the molecular formula C79H108N27O41P7S5 and a molecular weight of 2469.03 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID162456995
Molecular FormulaC79H108N27O41P7S5
Molecular Weight2469.03 g/mol
Exact Mass2467.40
IUPAC Name[(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
SMILESCCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCCOC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OCCOC)C1OP(=O)(O)OC
InChIInChI=1S/C79H108N27O41P7S5/c1-8-9-37-38(14-49(134-37)101-20-35(3)69(107)98-78(101)112)141-150(118,155)129-22-43-39(15-50(135-43)100-19-34(2)62(80)93-77(100)111)142-151(119,156)130-23-44-40(16-51(136-44)102-21-36(4)70(108)99-79(102)113)143-152(120,157)131-24-45-41(17-52(137-45)103-30-89-54-63(81)85-28-87-65(54)103)144-153(121,158)132-25-46-42(18-53(138-46)104-31-91-56-67(104)94-75(83)96-71(56)109)145-154(122,159)133-27-48-59(61(127-13-11-124-6)74(140-48)106-33-92-57-68(106)95-76(84)97-72(57)110)147-149(116,117)128-26-47-58(146-148(114,115)125-7)60(126-12-10-123-5)73(139-47)105-32-90-55-64(82)86-29-88-66(55)105/h19-21,28-33,37-53,58-61,73-74H,8-18,22-27H2,1-7H3,(H,114,115)(H,116,117)(H,118,155)(H,119,156)(H,120,157)(H,121,158)(H,122,159)(H2,80,93,111)(H2,81,85,87)(H2,82,86,88)(H,98,107,112)(H,99,108,113)(H3,83,94,96,109)(H3,84,95,97,110)/t37-,38?,39?,40?,41?,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,58?,59?,60+,61+,73-,74-,150?,151?,152?,153?,154?/m1/s1
InChIKeyOKJKKPPWVANXEK-PCENEUIHSA-N
XLogP0.77
TPSA892.39 Ų
H-Bond Donors16
H-Bond Acceptors62
Rotatable Bonds50
Heavy Atoms159
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002469.03
LogP ≤ 50.77
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-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,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate (CID 162456995) is [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate is CCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OCCOC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OCCOC)C1OP(=O)(O)OC.
What is the InChIKey of [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is OKJKKPPWVANXEK-PCENEUIHSA-N. The full InChI is InChI=1S/C79H108N27O41P7S5/c1-8-9-37-38(14-49(134-37)101-20-35(3)69(107)98-78(101)112)141-150(118,155)129-22-43-39(15-50(135-43)100-19-34(2)62(80)93-77(100)111)142-151(119,156)130-23-44-40(16-51(136-44)102-21-36(4)70(108)99-79(102)113)143-152(120,157)131-24-45-41(17-52(137-45)103-30-89-54-63(81)85-28-87-65(54)103)144-153(121,158)132-25-46-42(18-53(138-46)104-31-91-56-67(104)94-75(83)96-71(56)109)145-154(122,159)133-27-48-59(61(127-13-11-124-6)74(140-48)106-33-92-57-68(106)95-76(84)97-72(57)110)147-149(116,117)128-26-47-58(146-148(114,115)125-7)60(126-12-10-123-5)73(139-47)105-32-90-55-64(82)86-29-88-66(55)105/h19-21,28-33,37-53,58-61,73-74H,8-18,22-27H2,1-7H3,(H,114,115)(H,116,117)(H,118,155)(H,119,156)(H,120,157)(H,121,158)(H,122,159)(H2,80,93,111)(H2,81,85,87)(H2,82,86,88)(H,98,107,112)(H,99,108,113)(H3,83,94,96,109)(H3,84,95,97,110)/t37-,38?,39?,40?,41?,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,58?,59?,60+,61+,73-,74-,150?,151?,152?,153?,154?/m1/s1.
What are the key properties of [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate?
[(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 2469.03 g/mol, XLogP of 0.77, 50 rotatable bonds, 16 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 162456995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).