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

C75H108N23O39P5S3 — CID 155649600

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

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (PubChem CID 155649600) has the molecular formula C75H108N23O39P5S3 and a molecular weight of 2206.88 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 155649600
• Molecular Formula: C75H108N23O39P5S3
• Molecular Weight: 2206.88 g/mol
• Exact Mass: 2205.50
• IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• SMILES: COCCOC1[C@@H](OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2O)[C@@H](COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)O[C@@H]2C[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2C)O[C@H]1n1cc(C)c(N)nc1=O
• InChI: InChI=1S/C75H108N23O39P5S3/c1-34-21-93(73(102)88-58(34)76)44-20-38(37(4)127-44)133-140(109,143)125-27-42-50(54(118-16-11-113-6)68(130-42)95-23-36(3)65(100)92-75(95)104)135-138(105,106)122-25-40-49(55(119-17-12-114-7)71(131-40)98-33-87-47-64(98)90-72(80)91-66(47)101)134-139(107,108)123-26-41-51(56(120-18-13-115-8)69(129-41)94-22-35(2)59(77)89-74(94)103)136-142(111,145)126-28-43-52(57(121-19-14-116-9)70(132-43)97-32-86-46-61(79)82-30-84-63(46)97)137-141(110,144)124-24-39-48(99)53(117-15-10-112-5)67(128-39)96-31-85-45-60(78)81-29-83-62(45)96/h21-23,29-33,37-44,48-57,67-71,99H,10-20,24-28H2,1-9H3,(H,105,106)(H,107,108)(H,109,143)(H,110,144)(H,111,145)(H2,76,88,102)(H2,77,89,103)(H2,78,81,83)(H2,79,82,84)(H,92,100,104)(H3,80,90,91,101)/t37-,38-,39-,40-,41-,42-,43-,44-,48+,49+,50+,51+,52+,53?,54?,55?,56?,57?,67-,68-,69-,70-,71-,140?,141?,142?/m1/s1
• InChIKey: AAAGACJVEQRGDB-PLZXNUJISA-N
• XLogP: -1.31
• TPSA: 797.85 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 58
• Rotatable Bonds: 51
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2206.88
LogP ≤ 5	-1.31
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'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (CID 155649600) is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is COCCOC1[C@@H](OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2O)[C@@H](COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@@H]2C(OCCOC)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)O[C@@H]2C[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2C)O[C@H]1n1cc(C)c(N)nc1=O.

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

The InChIKey is AAAGACJVEQRGDB-PLZXNUJISA-N. The full InChI is InChI=1S/C75H108N23O39P5S3/c1-34-21-93(73(102)88-58(34)76)44-20-38(37(4)127-44)133-140(109,143)125-27-42-50(54(118-16-11-113-6)68(130-42)95-23-36(3)65(100)92-75(95)104)135-138(105,106)122-25-40-49(55(119-17-12-114-7)71(131-40)98-33-87-47-64(98)90-72(80)91-66(47)101)134-139(107,108)123-26-41-51(56(120-18-13-115-8)69(129-41)94-22-35(2)59(77)89-74(94)103)136-142(111,145)126-28-43-52(57(121-19-14-116-9)70(132-43)97-32-86-46-61(79)82-30-84-63(46)97)137-141(110,144)124-24-39-48(99)53(117-15-10-112-5)67(128-39)96-31-85-45-60(78)81-29-83-62(45)96/h21-23,29-33,37-44,48-57,67-71,99H,10-20,24-28H2,1-9H3,(H,105,106)(H,107,108)(H,109,143)(H,110,144)(H,111,145)(H2,76,88,102)(H2,77,89,103)(H2,78,81,83)(H2,79,82,84)(H,92,100,104)(H3,80,90,91,101)/t37-,38-,39-,40-,41-,42-,43-,44-,48+,49+,50+,51+,52+,53?,54?,55?,56?,57?,67-,68-,69-,70-,71-,140?,141?,142?/m1/s1.

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

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 2206.88 g/mol, XLogP of -1.31, 51 rotatable bonds, 13 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 155649600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).