1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C82H99N29O42P8S8-8 — CID 156663543

IUPAC1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)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](n2cc(C)c(=O)[nH]c2=O)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)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(=O)[nH]c(N)nc32)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP([O-])(=S)OC
InChIInChI=1S/C82H107N29O42P8S8/c1-7-36-37(8-56(138-36)108-28-90-60-65(84)88-27-89-66(60)108)147-155(123,163)131-21-46-39(10-53(140-46)105-17-33(3)70(112)101-80(105)119)148-156(124,164)133-22-47-40(11-54(141-47)106-18-34(4)71(113)102-81(106)120)149-157(125,165)136-25-50-44(15-59(144-50)111-31-93-63-69(111)97-78(87)100-75(63)117)153-161(129,169)137-26-51-43(14-58(145-51)110-30-92-62-68(110)96-77(86)99-74(62)116)152-160(128,168)134-23-48-41(12-55(142-48)107-19-35(5)72(114)103-82(107)121)150-158(126,166)135-24-49-42(13-57(143-49)109-29-91-61-67(109)95-76(85)98-73(61)115)151-159(127,167)132-20-45-38(146-154(122,162)130-6)9-52(139-45)104-16-32(2)64(83)94-79(104)118/h16-19,27-31,36-59H,7-15,20-26H2,1-6H3,(H,122,162)(H,123,163)(H,124,164)(H,125,165)(H,126,166)(H,127,167)(H,128,168)(H,129,169)(H2,83,94,118)(H2,84,88,89)(H,101,112,119)(H,102,113,120)(H,103,114,121)(H3,85,95,98,115)(H3,86,96,99,116)(H3,87,97,100,117)/p-8/t36-,37?,38?,39?,40?,41?,42?,43?,44?,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,154?,155?,156?,157?,158?,159?,160?,161?/m1/s1
InChIKeyZMRMCNCDFOKNFI-WABCOBMMSA-F
MW2667.18 g/mol
LogP-4.42
Rot. Bonds47

About 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 156663543) has the molecular formula C82H99N29O42P8S8-8 and a molecular weight of 2667.18 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID156663543
Molecular FormulaC82H99N29O42P8S8-8
Molecular Weight2667.18 g/mol
Exact Mass2665.22
IUPAC Name1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)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](n2cc(C)c(=O)[nH]c2=O)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)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(=O)[nH]c(N)nc32)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP([O-])(=S)OC
InChIInChI=1S/C82H107N29O42P8S8/c1-7-36-37(8-56(138-36)108-28-90-60-65(84)88-27-89-66(60)108)147-155(123,163)131-21-46-39(10-53(140-46)105-17-33(3)70(112)101-80(105)119)148-156(124,164)133-22-47-40(11-54(141-47)106-18-34(4)71(113)102-81(106)120)149-157(125,165)136-25-50-44(15-59(144-50)111-31-93-63-69(111)97-78(87)100-75(63)117)153-161(129,169)137-26-51-43(14-58(145-51)110-30-92-62-68(110)96-77(86)99-74(62)116)152-160(128,168)134-23-48-41(12-55(142-48)107-19-35(5)72(114)103-82(107)121)150-158(126,166)135-24-49-42(13-57(143-49)109-29-91-61-67(109)95-76(85)98-73(61)115)151-159(127,167)132-20-45-38(146-154(122,162)130-6)9-52(139-45)104-16-32(2)64(83)94-79(104)118/h16-19,27-31,36-59H,7-15,20-26H2,1-6H3,(H,122,162)(H,123,163)(H,124,164)(H,125,165)(H,126,166)(H,127,167)(H,128,168)(H,129,169)(H2,83,94,118)(H2,84,88,89)(H,101,112,119)(H,102,113,120)(H,103,114,121)(H3,85,95,98,115)(H3,86,96,99,116)(H3,87,97,100,117)/p-8/t36-,37?,38?,39?,40?,41?,42?,43?,44?,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,154?,155?,156?,157?,158?,159?,160?,161?/m1/s1
InChIKeyZMRMCNCDFOKNFI-WABCOBMMSA-F
XLogP-4.42
TPSA963.89 Ų
H-Bond Donors11
H-Bond Acceptors73
Rotatable Bonds47
Heavy Atoms169
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002667.18
LogP ≤ 5-4.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1073

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 156663543) is 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)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](n2cc(C)c(=O)[nH]c2=O)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)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(=O)[nH]c(N)nc32)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP([O-])(=S)OC.
What is the InChIKey of 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ZMRMCNCDFOKNFI-WABCOBMMSA-F. The full InChI is InChI=1S/C82H107N29O42P8S8/c1-7-36-37(8-56(138-36)108-28-90-60-65(84)88-27-89-66(60)108)147-155(123,163)131-21-46-39(10-53(140-46)105-17-33(3)70(112)101-80(105)119)148-156(124,164)133-22-47-40(11-54(141-47)106-18-34(4)71(113)102-81(106)120)149-157(125,165)136-25-50-44(15-59(144-50)111-31-93-63-69(111)97-78(87)100-75(63)117)153-161(129,169)137-26-51-43(14-58(145-51)110-30-92-62-68(110)96-77(86)99-74(62)116)152-160(128,168)134-23-48-41(12-55(142-48)107-19-35(5)72(114)103-82(107)121)150-158(126,166)135-24-49-42(13-57(143-49)109-29-91-61-67(109)95-76(85)98-73(61)115)151-159(127,167)132-20-45-38(146-154(122,162)130-6)9-52(139-45)104-16-32(2)64(83)94-79(104)118/h16-19,27-31,36-59H,7-15,20-26H2,1-6H3,(H,122,162)(H,123,163)(H,124,164)(H,125,165)(H,126,166)(H,127,167)(H,128,168)(H,129,169)(H2,83,94,118)(H2,84,88,89)(H,101,112,119)(H,102,113,120)(H,103,114,121)(H3,85,95,98,115)(H3,86,96,99,116)(H3,87,97,100,117)/p-8/t36-,37?,38?,39?,40?,41?,42?,43?,44?,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,154?,155?,156?,157?,158?,159?,160?,161?/m1/s1.
What are the key properties of 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2667.18 g/mol, XLogP of -4.42, 47 rotatable bonds, 11 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 156663543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).