[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine)

C146H192N44O36P4 — CID 44521678

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine)

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine) (PubChem CID 44521678) has the molecular formula C146H192N44O36P4 and a molecular weight of 3263.31 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine).

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine)
• PubChem CID: 44521678
• Molecular Formula: C146H192N44O36P4
• Molecular Weight: 3263.31 g/mol
• Exact Mass: 3261.35
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine)
• SMILES: CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(C56CC7(c8ccc(-c9cn([C@H]%10C[C@H](n%11cc(C)c(=O)[nH]c%11=O)O[C@@H]%10COP(=O)(O)O[C@H]%10C[C@H](n%11cnc%12c(N)ncnc%12%11)O[C@@H]%10CO)nn9)cc8)CC(c8ccc(-c9cn([C@H]%10C[C@H](n%11cc(C)c(=O)[nH]c%11=O)O[C@@H]%10COP(=O)(O)O[C@H]%10C[C@H](n%11cnc%12c(N)ncnc%12%11)O[C@@H]%10CO)nn9)cc8)(C5)CC(c5ccc(-c8cn([C@H]9C[C@H](n%10cc(C)c(=O)[nH]c%10=O)O[C@@H]9COP(=O)(O)O[C@H]9C[C@H](n%10cnc%11c(N)ncnc%11%10)O[C@@H]9CO)nn8)cc5)(C6)C7)cc4)nn3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C122H132N40O36P4.4C6H15N/c1-59-29-151(115(171)139-111(59)167)91-21-75(87(191-91)41-183-199(175,176)195-79-25-95(187-83(79)37-163)155-55-135-99-103(123)127-51-131-107(99)155)159-33-71(143-147-159)63-5-13-67(14-6-63)119-45-120(68-15-7-64(8-16-68)72-34-160(148-144-72)76-22-92(152-30-60(2)112(168)140-116(152)172)192-88(76)42-184-200(177,178)196-80-26-96(188-84(80)38-164)156-56-136-100-104(124)128-52-132-108(100)156)48-121(46-119,69-17-9-65(10-18-69)73-35-161(149-145-73)77-23-93(153-31-61(3)113(169)141-117(153)173)193-89(77)43-185-201(179,180)197-81-27-97(189-85(81)39-165)157-57-137-101-105(125)129-53-133-109(101)157)50-122(47-119,49-120)70-19-11-66(12-20-70)74-36-162(150-146-74)78-24-94(154-32-62(4)114(170)142-118(154)174)194-90(78)44-186-202(181,182)198-82-28-98(190-86(82)40-166)158-58-138-102-106(126)130-54-134-110(102)158;4*1-4-7(5-2)6-3/h5-20,29-36,51-58,75-98,163-166H,21-28,37-50H2,1-4H3,(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H2,123,127,131)(H2,124,128,132)(H2,125,129,133)(H2,126,130,134)(H,139,167,171)(H,140,168,172)(H,141,169,173)(H,142,170,174);4*4-6H2,1-3H3/t75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,119?,120?,121?,122?;;;;/m0..../s1
• InChIKey: CIKPJUUNRQUPBF-HEVWRUKQSA-N
• XLogP: 10.11
• TPSA: 1011.52 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 72
• Rotatable Bonds: 56
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3263.31
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	72

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine)?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine) (CID 44521678) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine).

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine)?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(C56CC7(c8ccc(-c9cn([C@H]%10C[C@H](n%11cc(C)c(=O)[nH]c%11=O)O[C@@H]%10COP(=O)(O)O[C@H]%10C[C@H](n%11cnc%12c(N)ncnc%12%11)O[C@@H]%10CO)nn9)cc8)CC(c8ccc(-c9cn([C@H]%10C[C@H](n%11cc(C)c(=O)[nH]c%11=O)O[C@@H]%10COP(=O)(O)O[C@H]%10C[C@H](n%11cnc%12c(N)ncnc%12%11)O[C@@H]%10CO)nn9)cc8)(C5)CC(c5ccc(-c8cn([C@H]9C[C@H](n%10cc(C)c(=O)[nH]c%10=O)O[C@@H]9COP(=O)(O)O[C@H]9C[C@H](n%10cnc%11c(N)ncnc%11%10)O[C@@H]9CO)nn8)cc5)(C6)C7)cc4)nn3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine)?

The InChIKey is CIKPJUUNRQUPBF-HEVWRUKQSA-N. The full InChI is InChI=1S/C122H132N40O36P4.4C6H15N/c1-59-29-151(115(171)139-111(59)167)91-21-75(87(191-91)41-183-199(175,176)195-79-25-95(187-83(79)37-163)155-55-135-99-103(123)127-51-131-107(99)155)159-33-71(143-147-159)63-5-13-67(14-6-63)119-45-120(68-15-7-64(8-16-68)72-34-160(148-144-72)76-22-92(152-30-60(2)112(168)140-116(152)172)192-88(76)42-184-200(177,178)196-80-26-96(188-84(80)38-164)156-56-136-100-104(124)128-52-132-108(100)156)48-121(46-119,69-17-9-65(10-18-69)73-35-161(149-145-73)77-23-93(153-31-61(3)113(169)141-117(153)173)193-89(77)43-185-201(179,180)197-81-27-97(189-85(81)39-165)157-57-137-101-105(125)129-53-133-109(101)157)50-122(47-119,49-120)70-19-11-66(12-20-70)74-36-162(150-146-74)78-24-94(154-32-62(4)114(170)142-118(154)174)194-90(78)44-186-202(181,182)198-82-28-98(190-86(82)40-166)158-58-138-102-106(126)130-54-134-110(102)158;4*1-4-7(5-2)6-3/h5-20,29-36,51-58,75-98,163-166H,21-28,37-50H2,1-4H3,(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H2,123,127,131)(H2,124,128,132)(H2,125,129,133)(H2,126,130,134)(H,139,167,171)(H,140,168,172)(H,141,169,173)(H,142,170,174);4*4-6H2,1-3H3/t75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,119?,120?,121?,122?;;;;/m0..../s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine)?

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine) has a molecular weight of 3263.31 g/mol, XLogP of 10.11, 56 rotatable bonds, 16 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[4-[4-[3,5,7-tris[4-[1-[(2S,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate;tetrakis(N,N-diethylethanamine) is sourced from PubChem (CID 44521678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).