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

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

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

[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (PubChem CID 157268802) has the molecular formula C67H100N14O36P4S2 and a molecular weight of 1865.63 g/mol. Its IUPAC name is [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name	[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
PubChem CID	157268802
Molecular Formula	C67H100N14O36P4S2
Molecular Weight	1865.63 g/mol
Exact Mass	1864.48
IUPAC Name	[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
SMILES	C=C1N=C(N)C(C)=CN1[C@@H]1O[C@H](COP(O)(=S)OC2[C@@H](COP(O)(=S)OC3[C@@H](COP(=O)(O)OC4[C@@H](COP(=O)(O)OC5[C@@H](CC)O[C@@H](n6cc(C)c(=O)[nH]c6=O)[C@H]5OCCOC)O[C@@H](n5cc(C)c(=O)[nH]c5=O)[C@H]4OCCOC)O[C@@H](n4cnc5c(N)ncnc54)[C@H]3OCCOC)O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H]2OCCOC)C(O)[C@@H]1OCCOC
InChI	InChI=1S/C67H100N14O36P4S2/c1-12-38-45(50(101-19-14-96-8)61(109-38)78-24-34(3)57(83)74-65(78)86)114-118(89,90)105-28-40-46(51(102-20-15-97-9)62(111-40)79-25-35(4)58(84)75-66(79)87)115-119(91,92)106-29-41-47(53(104-22-17-99-11)64(113-41)81-32-72-43-55(69)70-31-71-56(43)81)116-121(94,123)108-30-42-48(52(103-21-16-98-10)63(112-42)80-26-36(5)59(85)76-67(80)88)117-120(93,122)107-27-39-44(82)49(100-18-13-95-7)60(110-39)77-23-33(2)54(68)73-37(77)6/h23-26,31-32,38-42,44-53,60-64,82H,6,12-22,27-30H2,1-5,7-11H3,(H2,68,73)(H,89,90)(H,91,92)(H,93,122)(H,94,123)(H2,69,70,71)(H,74,83,86)(H,75,84,87)(H,76,85,88)/t38-,39-,40-,41-,42-,44?,45?,46?,47?,48?,49+,50+,51+,52+,53+,60-,61-,62-,63-,64-,120?,121?/m1/s1
InChIKey	FZKIMSGCIRGGDL-CDUGRVQFSA-N
XLogP	-1.48
TPSA	623.40 Å²
H-Bond Donors	10
H-Bond Acceptors	45
Rotatable Bonds	46
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1865.63
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

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

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Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (CID 157268802) is [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

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

The canonical SMILES for [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is C=C1N=C(N)C(C)=CN1[C@@H]1O[C@H](COP(O)(=S)OC2[C@@H](COP(O)(=S)OC3[C@@H](COP(=O)(O)OC4[C@@H](COP(=O)(O)OC5[C@@H](CC)O[C@@H](n6cc(C)c(=O)[nH]c6=O)[C@H]5OCCOC)O[C@@H](n5cc(C)c(=O)[nH]c5=O)[C@H]4OCCOC)O[C@@H](n4cnc5c(N)ncnc54)[C@H]3OCCOC)O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H]2OCCOC)C(O)[C@@H]1OCCOC.

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

The InChIKey is FZKIMSGCIRGGDL-CDUGRVQFSA-N. The full InChI is InChI=1S/C67H100N14O36P4S2/c1-12-38-45(50(101-19-14-96-8)61(109-38)78-24-34(3)57(83)74-65(78)86)114-118(89,90)105-28-40-46(51(102-20-15-97-9)62(111-40)79-25-35(4)58(84)75-66(79)87)115-119(91,92)106-29-41-47(53(104-22-17-99-11)64(113-41)81-32-72-43-55(69)70-31-71-56(43)81)116-121(94,123)108-30-42-48(52(103-21-16-98-10)63(112-42)80-26-36(5)59(85)76-67(80)88)117-120(93,122)107-27-39-44(82)49(100-18-13-95-7)60(110-39)77-23-33(2)54(68)73-37(77)6/h23-26,31-32,38-42,44-53,60-64,82H,6,12-22,27-30H2,1-5,7-11H3,(H2,68,73)(H,89,90)(H,91,92)(H,93,122)(H,94,123)(H2,69,70,71)(H,74,83,86)(H,75,84,87)(H,76,85,88)/t38-,39-,40-,41-,42-,44?,45?,46?,47?,48?,49+,50+,51+,52+,53+,60-,61-,62-,63-,64-,120?,121?/m1/s1.

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

Where does this data come from?

All data for [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 157268802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).