[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C77H112N19O40P5S4 — CID 164768206

About [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 164768206) has the molecular formula C77H112N19O40P5S4 and a molecular weight of 2226.97 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 164768206
• Molecular Formula: C77H112N19O40P5S4
• Molecular Weight: 2226.97 g/mol
• Exact Mass: 2225.49
• IUPAC Name: [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: CCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OCCOC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1O
• InChI: InChI=1S/C77H112N19O40P5S4/c1-11-12-41-42(23-48(126-41)91-25-38(3)66(98)88-75(91)102)132-138(107,142)123-31-46-54(59(119-21-16-114-9)70(129-46)92-24-37(2)61(78)87-74(92)101)135-140(109,144)124-30-45-52(57(117-19-14-112-7)72(130-45)95-35-85-49-62(79)81-33-83-64(49)95)133-137(105,106)121-29-44-53(58(118-20-15-113-8)71(128-44)94-27-40(5)68(100)90-77(94)104)134-141(110,145)125-32-47-55(60(120-22-17-115-10)73(131-47)96-36-86-50-63(80)82-34-84-65(50)96)136-139(108,143)122-28-43-51(97)56(116-18-13-111-6)69(127-43)93-26-39(4)67(99)89-76(93)103/h24-27,33-36,41-48,51-60,69-73,97H,11-23,28-32H2,1-10H3,(H,105,106)(H,107,142)(H,108,143)(H,109,144)(H,110,145)(H2,78,87,101)(H2,79,81,83)(H2,80,82,84)(H,88,98,102)(H,89,99,103)(H,90,100,104)/t41-,42?,43-,44-,45-,46-,47-,48-,51?,52?,53?,54?,55?,56+,57+,58+,59+,60+,69-,70-,71-,72-,73-,138?,139?,140?,141?/m1/s1
• InChIKey: SEBBZBKFOTYHNC-UEIFDIIISA-N
• XLogP: -1.38
• TPSA: 743.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 55
• Rotatable Bonds: 53
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.97
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 164768206) is [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is CCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OCCOC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OCCOC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1O.

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

The InChIKey is SEBBZBKFOTYHNC-UEIFDIIISA-N. The full InChI is InChI=1S/C77H112N19O40P5S4/c1-11-12-41-42(23-48(126-41)91-25-38(3)66(98)88-75(91)102)132-138(107,142)123-31-46-54(59(119-21-16-114-9)70(129-46)92-24-37(2)61(78)87-74(92)101)135-140(109,144)124-30-45-52(57(117-19-14-112-7)72(130-45)95-35-85-49-62(79)81-33-83-64(49)95)133-137(105,106)121-29-44-53(58(118-20-15-113-8)71(128-44)94-27-40(5)68(100)90-77(94)104)134-141(110,145)125-32-47-55(60(120-22-17-115-10)73(131-47)96-36-86-50-63(80)82-34-84-65(50)96)136-139(108,143)122-28-43-51(97)56(116-18-13-111-6)69(127-43)93-26-39(4)67(99)89-76(93)103/h24-27,33-36,41-48,51-60,69-73,97H,11-23,28-32H2,1-10H3,(H,105,106)(H,107,142)(H,108,143)(H,109,144)(H,110,145)(H2,78,87,101)(H2,79,81,83)(H2,80,82,84)(H,88,98,102)(H,89,99,103)(H,90,100,104)/t41-,42?,43-,44-,45-,46-,47-,48-,51?,52?,53?,54?,55?,56+,57+,58+,59+,60+,69-,70-,71-,72-,73-,138?,139?,140?,141?/m1/s1.

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

[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 2226.97 g/mol, XLogP of -1.38, 53 rotatable bonds, 12 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 164768206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).