[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate

C82H93F5N32O51P8-8 — CID 171771631

IUPAC[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)C1OP(=O)([O-])OC
InChIInChI=1S/C82H101F5N32O51P8/c1-6-27-48(38(83)73(155-27)117-24-100-45-63(117)106-77(91)109-66(45)122)163-172(130,131)152-18-33-54(57(145-3)74(160-33)116-23-99-44-60(90)95-21-97-62(44)116)169-177(140,141)151-16-31-52(42(87)72(159-31)115-22-98-43-59(89)94-20-96-61(43)115)167-175(136,137)150-15-29-50(40(85)70(157-29)113-11-8-36(120)104-81(113)126)165-174(134,135)148-13-28-49(39(84)69(156-28)112-10-7-35(88)103-80(112)125)164-173(132,133)149-14-30-51(41(86)71(158-30)114-12-9-37(121)105-82(114)127)166-176(138,139)153-19-34-55(58(146-4)76(162-34)119-26-102-47-65(119)108-79(93)111-68(47)124)170-178(142,143)154-17-32-53(168-171(128,129)147-5)56(144-2)75(161-32)118-25-101-46-64(118)107-78(92)110-67(46)123/h7-12,20-34,38-42,48-58,69-76H,6,13-19H2,1-5H3,(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H2,88,103,125)(H2,89,94,96)(H2,90,95,97)(H,104,120,126)(H,105,121,127)(H3,91,106,109,122)(H3,92,107,110,123)(H3,93,108,111,124)/p-8/t27-,28-,29-,30-,31-,32-,33-,34-,38+,39+,40+,41+,42+,48?,49?,50?,51?,52?,53?,54?,55?,56+,57+,58+,69-,70-,71-,72-,73-,74-,75-,76-/m1/s1
InChIKeyLEQRASUVNXZSGC-WBDJUBPQSA-F
MW2685.60 g/mol
LogP-8.17
Rot. Bonds50

About [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate (PubChem CID 171771631) has the molecular formula C82H93F5N32O51P8-8 and a molecular weight of 2685.60 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate
PubChem CID171771631
Molecular FormulaC82H93F5N32O51P8-8
Molecular Weight2685.60 g/mol
Exact Mass2684.35
IUPAC Name[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)C1OP(=O)([O-])OC
InChIInChI=1S/C82H101F5N32O51P8/c1-6-27-48(38(83)73(155-27)117-24-100-45-63(117)106-77(91)109-66(45)122)163-172(130,131)152-18-33-54(57(145-3)74(160-33)116-23-99-44-60(90)95-21-97-62(44)116)169-177(140,141)151-16-31-52(42(87)72(159-31)115-22-98-43-59(89)94-20-96-61(43)115)167-175(136,137)150-15-29-50(40(85)70(157-29)113-11-8-36(120)104-81(113)126)165-174(134,135)148-13-28-49(39(84)69(156-28)112-10-7-35(88)103-80(112)125)164-173(132,133)149-14-30-51(41(86)71(158-30)114-12-9-37(121)105-82(114)127)166-176(138,139)153-19-34-55(58(146-4)76(162-34)119-26-102-47-65(119)108-79(93)111-68(47)124)170-178(142,143)154-17-32-53(168-171(128,129)147-5)56(144-2)75(161-32)118-25-101-46-64(118)107-78(92)110-67(46)123/h7-12,20-34,38-42,48-58,69-76H,6,13-19H2,1-5H3,(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H2,88,103,125)(H2,89,94,96)(H2,90,95,97)(H,104,120,126)(H,105,121,127)(H3,91,106,109,122)(H3,92,107,110,123)(H3,93,108,111,124)/p-8/t27-,28-,29-,30-,31-,32-,33-,34-,38+,39+,40+,41+,42+,48?,49?,50?,51?,52?,53?,54?,55?,56+,57+,58+,69-,70-,71-,72-,73-,74-,75-,76-/m1/s1
InChIKeyLEQRASUVNXZSGC-WBDJUBPQSA-F
XLogP-8.17
TPSA1148.89 Ų
H-Bond Donors11
H-Bond Acceptors78
Rotatable Bonds50
Heavy Atoms178
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002685.60
LogP ≤ 5-8.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1078

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate with MolForge

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Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate?
The IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate (CID 171771631) is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)C1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)C1OP(=O)([O-])OC.
What is the InChIKey of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate?
The InChIKey is LEQRASUVNXZSGC-WBDJUBPQSA-F. The full InChI is InChI=1S/C82H101F5N32O51P8/c1-6-27-48(38(83)73(155-27)117-24-100-45-63(117)106-77(91)109-66(45)122)163-172(130,131)152-18-33-54(57(145-3)74(160-33)116-23-99-44-60(90)95-21-97-62(44)116)169-177(140,141)151-16-31-52(42(87)72(159-31)115-22-98-43-59(89)94-20-96-61(43)115)167-175(136,137)150-15-29-50(40(85)70(157-29)113-11-8-36(120)104-81(113)126)165-174(134,135)148-13-28-49(39(84)69(156-28)112-10-7-35(88)103-80(112)125)164-173(132,133)149-14-30-51(41(86)71(158-30)114-12-9-37(121)105-82(114)127)166-176(138,139)153-19-34-55(58(146-4)76(162-34)119-26-102-47-65(119)108-79(93)111-68(47)124)170-178(142,143)154-17-32-53(168-171(128,129)147-5)56(144-2)75(161-32)118-25-101-46-64(118)107-78(92)110-67(46)123/h7-12,20-34,38-42,48-58,69-76H,6,13-19H2,1-5H3,(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H2,88,103,125)(H2,89,94,96)(H2,90,95,97)(H,104,120,126)(H,105,121,127)(H3,91,106,109,122)(H3,92,107,110,123)(H3,93,108,111,124)/p-8/t27-,28-,29-,30-,31-,32-,33-,34-,38+,39+,40+,41+,42+,48?,49?,50?,51?,52?,53?,54?,55?,56+,57+,58+,69-,70-,71-,72-,73-,74-,75-,76-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate?
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate has a molecular weight of 2685.60 g/mol, XLogP of -8.17, 50 rotatable bonds, 11 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] methyl phosphate is sourced from PubChem (CID 171771631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).