[(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate

C81H102F4N32O50P8 — CID 170689395

IUPAC[(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c3NCN=C4N)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)C2OP(=O)(O)O)[C@@H](C)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C81H102F4N32O50P8/c1-28-48(56(141-2)74(152-28)111-9-6-36(86)105-79(111)121)161-169(127,128)145-13-30-50(40(83)71(154-30)113-23-100-43-60(87)92-19-96-64(43)113)162-172(133,134)151-18-35-55(59(144-5)77(159-35)117-27-104-47-68(117)108-78(91)109-69(47)120)167-175(139,140)148-15-32-51(41(84)72(156-32)114-24-101-44-61(88)93-20-97-65(44)114)163-170(129,130)149-16-33-53(57(142-3)75(157-33)112-11-8-38(119)107-81(112)123)165-174(137,138)147-14-31-52(42(85)73(155-31)115-25-102-45-62(89)94-21-98-66(45)115)164-171(131,132)150-17-34-54(58(143-4)76(158-34)116-26-103-46-63(90)95-22-99-67(46)116)166-173(135,136)146-12-29-49(160-168(124,125)126)39(82)70(153-29)110-10-7-37(118)106-80(110)122/h6-11,19,21-35,39-42,48-59,70-77,97H,12-18,20H2,1-5H3,(H2,88,93)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H2,86,105,121)(H2,87,92,96)(H2,89,94,98)(H2,90,95,99)(H,106,118,122)(H,107,119,123)(H2,124,125,126)(H3,91,108,109,120)/t28-,29-,30-,31-,32-,33-,34-,35-,39+,40+,41+,42+,48?,49?,50?,51?,52?,53?,54?,55?,56+,57+,58+,59+,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1
InChIKeyHMFOUYZNVUDWMX-MWQIKQQDSA-N
MW2647.66 g/mol
LogP-3.50
Rot. Bonds49

About [(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 170689395) has the molecular formula C81H102F4N32O50P8 and a molecular weight of 2647.66 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID170689395
Molecular FormulaC81H102F4N32O50P8
Molecular Weight2647.66 g/mol
Exact Mass2646.43
IUPAC Name[(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c3NCN=C4N)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)C2OP(=O)(O)O)[C@@H](C)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C81H102F4N32O50P8/c1-28-48(56(141-2)74(152-28)111-9-6-36(86)105-79(111)121)161-169(127,128)145-13-30-50(40(83)71(154-30)113-23-100-43-60(87)92-19-96-64(43)113)162-172(133,134)151-18-35-55(59(144-5)77(159-35)117-27-104-47-68(117)108-78(91)109-69(47)120)167-175(139,140)148-15-32-51(41(84)72(156-32)114-24-101-44-61(88)93-20-97-65(44)114)163-170(129,130)149-16-33-53(57(142-3)75(157-33)112-11-8-38(119)107-81(112)123)165-174(137,138)147-14-31-52(42(85)73(155-31)115-25-102-45-62(89)94-21-98-66(45)115)164-171(131,132)150-17-34-54(58(143-4)76(158-34)116-26-103-46-63(90)95-22-99-67(46)116)166-173(135,136)146-12-29-49(160-168(124,125)126)39(82)70(153-29)110-10-7-37(118)106-80(110)122/h6-11,19,21-35,39-42,48-59,70-77,97H,12-18,20H2,1-5H3,(H2,88,93)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H2,86,105,121)(H2,87,92,96)(H2,89,94,98)(H2,90,95,99)(H,106,118,122)(H,107,119,123)(H2,124,125,126)(H3,91,108,109,120)/t28-,29-,30-,31-,32-,33-,34-,35-,39+,40+,41+,42+,48?,49?,50?,51?,52?,53?,54?,55?,56+,57+,58+,59+,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1
InChIKeyHMFOUYZNVUDWMX-MWQIKQQDSA-N
XLogP-3.50
TPSA1105.15 Ų
H-Bond Donors19
H-Bond Acceptors70
Rotatable Bonds49
Heavy Atoms175
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002647.66
LogP ≤ 5-3.50
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-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)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate (CID 170689395) is [(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate is CO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c3NCN=C4N)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)C2OP(=O)(O)O)[C@@H](C)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is HMFOUYZNVUDWMX-MWQIKQQDSA-N. The full InChI is InChI=1S/C81H102F4N32O50P8/c1-28-48(56(141-2)74(152-28)111-9-6-36(86)105-79(111)121)161-169(127,128)145-13-30-50(40(83)71(154-30)113-23-100-43-60(87)92-19-96-64(43)113)162-172(133,134)151-18-35-55(59(144-5)77(159-35)117-27-104-47-68(117)108-78(91)109-69(47)120)167-175(139,140)148-15-32-51(41(84)72(156-32)114-24-101-44-61(88)93-20-97-65(44)114)163-170(129,130)149-16-33-53(57(142-3)75(157-33)112-11-8-38(119)107-81(112)123)165-174(137,138)147-14-31-52(42(85)73(155-31)115-25-102-45-62(89)94-21-98-66(45)115)164-171(131,132)150-17-34-54(58(143-4)76(158-34)116-26-103-46-63(90)95-22-99-67(46)116)166-173(135,136)146-12-29-49(160-168(124,125)126)39(82)70(153-29)110-10-7-37(118)106-80(110)122/h6-11,19,21-35,39-42,48-59,70-77,97H,12-18,20H2,1-5H3,(H2,88,93)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H2,86,105,121)(H2,87,92,96)(H2,89,94,98)(H2,90,95,99)(H,106,118,122)(H,107,119,123)(H2,124,125,126)(H3,91,108,109,120)/t28-,29-,30-,31-,32-,33-,34-,35-,39+,40+,41+,42+,48?,49?,50?,51?,52?,53?,54?,55?,56+,57+,58+,59+,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate?
[(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 2647.66 g/mol, XLogP of -3.50, 49 rotatable bonds, 19 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(6-amino-2,3-dihydropurin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 170689395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).