1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione — IUPAC name, SMILES, InChIKey & properties

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

About 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174144355) has the molecular formula C64H95BrN16O27P4S4 and a molecular weight of 1852.62 g/mol. Its IUPAC name is 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name	1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID	174144355
Molecular Formula	C64H95BrN16O27P4S4
Molecular Weight	1852.62 g/mol
Exact Mass	1850.36
IUPAC Name	1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES	CCCCCC(CCCCC)[C@@H]1C[C@H](n2ccc(N)nc2=O)OC1COP(=S)(OCCOCCOCCN)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)OC1COP(=O)(S)O[C@@H]1C[C@H](n2ccc(N)nc2=O)OC1COP(O)(=S)O[C@@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)OC1CO
InChI	InChI=1S/C64H95BrN16O27P4S4/c1-4-6-8-10-36(11-9-7-5-2)37-22-50(77-15-12-48(67)71-61(77)86)101-44(37)30-99-112(116,95-21-20-94-19-18-93-17-14-66)108-42-26-52(79-27-35(3)57(83)75-63(79)88)103-47(42)33-98-111(92,115)107-41-25-54(81-34-70-55-56(81)73-60(69)74-59(55)85)104-46(41)32-97-110(91,114)106-40-24-51(78-16-13-49(68)72-62(78)87)102-45(40)31-96-109(90,113)105-39-23-53(100-43(39)29-82)80-28-38(65)58(84)76-64(80)89/h12-13,15-16,27-28,34,36-37,39-47,50-54,82H,4-11,14,17-26,29-33,66H2,1-3H3,(H,90,113)(H,91,114)(H,92,115)(H2,67,71,86)(H2,68,72,87)(H,75,83,88)(H,76,84,89)(H3,69,73,74,85)/t37-,39+,40+,41+,42+,43?,44?,45?,46?,47?,50+,51+,52+,53+,54+,109?,110?,111?,112?/m0/s1
InChIKey	PJUXIOFHNFMOHE-VTMYLOKISA-N
XLogP	3.69
TPSA	572.59 Å²
H-Bond Donors	11
H-Bond Acceptors	41
Rotatable Bonds	44
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1852.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

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 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174144355) is 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCCCCC(CCCCC)[C@@H]1C[C@H](n2ccc(N)nc2=O)OC1COP(=S)(OCCOCCOCCN)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)OC1COP(=O)(S)O[C@@H]1C[C@H](n2ccc(N)nc2=O)OC1COP(O)(=S)O[C@@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)OC1CO.

What is the InChIKey of 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is PJUXIOFHNFMOHE-VTMYLOKISA-N. The full InChI is InChI=1S/C64H95BrN16O27P4S4/c1-4-6-8-10-36(11-9-7-5-2)37-22-50(77-15-12-48(67)71-61(77)86)101-44(37)30-99-112(116,95-21-20-94-19-18-93-17-14-66)108-42-26-52(79-27-35(3)57(83)75-63(79)88)103-47(42)33-98-111(92,115)107-41-25-54(81-34-70-55-56(81)73-60(69)74-59(55)85)104-46(41)32-97-110(91,114)106-40-24-51(78-16-13-49(68)72-62(78)87)102-45(40)31-96-109(90,113)105-39-23-53(100-43(39)29-82)80-28-38(65)58(84)76-64(80)89/h12-13,15-16,27-28,34,36-37,39-47,50-54,82H,4-11,14,17-26,29-33,66H2,1-3H3,(H,90,113)(H,91,114)(H,92,115)(H2,67,71,86)(H2,68,72,87)(H,75,83,88)(H,76,84,89)(H3,69,73,74,85)/t37-,39+,40+,41+,42+,43?,44?,45?,46?,47?,50+,51+,52+,53+,54+,109?,110?,111?,112?/m0/s1.

What are the key properties of 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Where does this data come from?

All data for 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-undecan-6-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174144355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).