[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate

C80H108N27O47P7S2 — CID 177099533

IUPAC[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(OC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(S)OC1CCO[C@H]1CO
InChIInChI=1S/C80H108N27O47P7S2/c1-9-33-49(56(126-2)74(140-33)104-29-94-45-63(82)86-25-90-67(45)104)148-155(114,115)134-21-38-52(59(129-5)75(144-38)105-30-95-46-64(83)87-26-91-68(46)105)151-158(120,121)136-20-37-50(57(127-3)71(142-37)102-15-11-43(109)99-79(102)112)149-156(116,117)135-19-36-51(58(128-4)72(141-36)103-16-12-44(110)100-80(103)113)150-157(118,119)137-22-39-53(60(130-6)76(145-39)106-31-96-47-65(84)88-27-92-69(47)106)152-159(122,123)138-23-40-54(61(131-7)73(143-40)101-14-10-42(81)98-78(101)111)153-160(124,162)139-24-41-55(154-161(125,163)147-34-13-17-133-35(34)18-108)62(132-8)77(146-41)107-32-97-48-66(85)89-28-93-70(48)107/h10-12,14-16,25-41,49-62,71-77,108H,9,13,17-24H2,1-8H3,(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,162)(H,125,163)(H2,81,98,111)(H2,82,86,90)(H2,83,87,91)(H2,84,88,92)(H2,85,89,93)(H,99,109,112)(H,100,110,113)/t33-,34?,35+,36-,37-,38-,39-,40-,41-,49+,50+,51+,52+,53+,54+,55+,56?,57?,58?,59?,60?,61?,62?,71-,72-,73-,74-,75-,76-,77-,160?,161?/m1/s1
InChIKeyNPEORDSGBAVBGW-VONUAQDCSA-N
MW2480.84 g/mol
LogP-1.87
Rot. Bonds50

About [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate

[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate (PubChem CID 177099533) has the molecular formula C80H108N27O47P7S2 and a molecular weight of 2480.84 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate
PubChem CID177099533
Molecular FormulaC80H108N27O47P7S2
Molecular Weight2480.84 g/mol
Exact Mass2479.45
IUPAC Name[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(OC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(S)OC1CCO[C@H]1CO
InChIInChI=1S/C80H108N27O47P7S2/c1-9-33-49(56(126-2)74(140-33)104-29-94-45-63(82)86-25-90-67(45)104)148-155(114,115)134-21-38-52(59(129-5)75(144-38)105-30-95-46-64(83)87-26-91-68(46)105)151-158(120,121)136-20-37-50(57(127-3)71(142-37)102-15-11-43(109)99-79(102)112)149-156(116,117)135-19-36-51(58(128-4)72(141-36)103-16-12-44(110)100-80(103)113)150-157(118,119)137-22-39-53(60(130-6)76(145-39)106-31-96-47-65(84)88-27-92-69(47)106)152-159(122,123)138-23-40-54(61(131-7)73(143-40)101-14-10-42(81)98-78(101)111)153-160(124,162)139-24-41-55(154-161(125,163)147-34-13-17-133-35(34)18-108)62(132-8)77(146-41)107-32-97-48-66(85)89-28-93-70(48)107/h10-12,14-16,25-41,49-62,71-77,108H,9,13,17-24H2,1-8H3,(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,162)(H,125,163)(H2,81,98,111)(H2,82,86,90)(H2,83,87,91)(H2,84,88,92)(H2,85,89,93)(H,99,109,112)(H,100,110,113)/t33-,34?,35+,36-,37-,38-,39-,40-,41-,49+,50+,51+,52+,53+,54+,55+,56?,57?,58?,59?,60?,61?,62?,71-,72-,73-,74-,75-,76-,77-,160?,161?/m1/s1
InChIKeyNPEORDSGBAVBGW-VONUAQDCSA-N
XLogP-1.87
TPSA960.81 Ų
H-Bond Donors15
H-Bond Acceptors67
Rotatable Bonds50
Heavy Atoms163
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002480.84
LogP ≤ 5-1.87
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1067

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate (CID 177099533) is [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(OC)[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(S)OC1CCO[C@H]1CO.
What is the InChIKey of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate?
The InChIKey is NPEORDSGBAVBGW-VONUAQDCSA-N. The full InChI is InChI=1S/C80H108N27O47P7S2/c1-9-33-49(56(126-2)74(140-33)104-29-94-45-63(82)86-25-90-67(45)104)148-155(114,115)134-21-38-52(59(129-5)75(144-38)105-30-95-46-64(83)87-26-91-68(46)105)151-158(120,121)136-20-37-50(57(127-3)71(142-37)102-15-11-43(109)99-79(102)112)149-156(116,117)135-19-36-51(58(128-4)72(141-36)103-16-12-44(110)100-80(103)113)150-157(118,119)137-22-39-53(60(130-6)76(145-39)106-31-96-47-65(84)88-27-92-69(47)106)152-159(122,123)138-23-40-54(61(131-7)73(143-40)101-14-10-42(81)98-78(101)111)153-160(124,162)139-24-41-55(154-161(125,163)147-34-13-17-133-35(34)18-108)62(132-8)77(146-41)107-32-97-48-66(85)89-28-93-70(48)107/h10-12,14-16,25-41,49-62,71-77,108H,9,13,17-24H2,1-8H3,(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,162)(H,125,163)(H2,81,98,111)(H2,82,86,90)(H2,83,87,91)(H2,84,88,92)(H2,85,89,93)(H,99,109,112)(H,100,110,113)/t33-,34?,35+,36-,37-,38-,39-,40-,41-,49+,50+,51+,52+,53+,54+,55+,56?,57?,58?,59?,60?,61?,62?,71-,72-,73-,74-,75-,76-,77-,160?,161?/m1/s1.
What are the key properties of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate?
[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate has a molecular weight of 2480.84 g/mol, XLogP of -1.87, 50 rotatable bonds, 15 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 177099533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).