[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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

[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate (PubChem CID 137158518) has the molecular formula C77H113N24O37P5S3 and a molecular weight of 2217.95 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name	[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
PubChem CID	137158518
Molecular Formula	C77H113N24O37P5S3
Molecular Weight	2217.95 g/mol
Exact Mass	2216.55
IUPAC Name	[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
SMILES	C=C1N=C(N)C(C)=CN1[C@@H]1O[C@H](COP(O)(=S)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(S)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(O)(=S)O[C@@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CC)[C@H](O)C1OCCOC
InChI	InChI=1S/C77H113N24O37P5S3/c1-11-40-41(22-47(128-40)99-33-88-48-64(81)84-31-86-66(48)99)134-141(110,144)126-29-45-53(58(120-19-14-115-8)74(132-45)101-35-90-50-68(101)94-75(83)95-69(50)103)136-139(106,107)123-27-43-52(57(119-18-13-114-7)71(130-43)97-24-37(3)62(79)92-76(97)104)135-140(108,109)124-28-44-54(59(121-20-15-116-9)72(131-44)98-25-38(4)63(80)93-77(98)105)137-143(112,146)127-30-46-55(60(122-21-16-117-10)73(133-46)100-34-89-49-65(82)85-32-87-67(49)100)138-142(111,145)125-26-42-51(102)56(118-17-12-113-6)70(129-42)96-23-36(2)61(78)91-39(96)5/h23-25,31-35,40-47,51-60,70-74,102H,5,11-22,26-30H2,1-4,6-10H3,(H2,78,91)(H,106,107)(H,108,109)(H,110,144)(H,111,145)(H,112,146)(H2,79,92,104)(H2,80,93,105)(H2,81,84,86)(H2,82,85,87)(H3,83,94,95,103)/t40-,41-,42-,43-,44-,45-,46-,47-,51+,52+,53+,54+,55+,56?,57?,58?,59?,60?,70-,71-,72-,73-,74-,141?,142?,143?/m1/s1
InChIKey	YIRSNIROYBLMGC-RVFHJBQNSA-N
XLogP	0.10
TPSA	784.61 Å²
H-Bond Donors	13
H-Bond Acceptors	58
Rotatable Bonds	52
Heavy Atoms	146
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2217.95
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	58

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

The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate (CID 137158518) is [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-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)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate is C=C1N=C(N)C(C)=CN1[C@@H]1O[C@H](COP(O)(=S)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(S)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(O)(=S)O[C@@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CC)[C@H](O)C1OCCOC.

What is the InChIKey of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate?

The InChIKey is YIRSNIROYBLMGC-RVFHJBQNSA-N. The full InChI is InChI=1S/C77H113N24O37P5S3/c1-11-40-41(22-47(128-40)99-33-88-48-64(81)84-31-86-66(48)99)134-141(110,144)126-29-45-53(58(120-19-14-115-8)74(132-45)101-35-90-50-68(101)94-75(83)95-69(50)103)136-139(106,107)123-27-43-52(57(119-18-13-114-7)71(130-43)97-24-37(3)62(79)92-76(97)104)135-140(108,109)124-28-44-54(59(121-20-15-116-9)72(131-44)98-25-38(4)63(80)93-77(98)105)137-143(112,146)127-30-46-55(60(122-21-16-117-10)73(133-46)100-34-89-49-65(82)85-32-87-67(49)100)138-142(111,145)125-26-42-51(102)56(118-17-12-113-6)70(129-42)96-23-36(2)61(78)91-39(96)5/h23-25,31-35,40-47,51-60,70-74,102H,5,11-22,26-30H2,1-4,6-10H3,(H2,78,91)(H,106,107)(H,108,109)(H,110,144)(H,111,145)(H,112,146)(H2,79,92,104)(H2,80,93,105)(H2,81,84,86)(H2,82,85,87)(H3,83,94,95,103)/t40-,41-,42-,43-,44-,45-,46-,47-,51+,52+,53+,54+,55+,56?,57?,58?,59?,60?,70-,71-,72-,73-,74-,141?,142?,143?/m1/s1.

What are the key properties of [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate?

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 137158518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).