1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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

Name: 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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 174144338) has the molecular formula C54H75BrN16O27P4S4 and a molecular weight of 1712.35 g/mol. Its IUPAC name is 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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	174144338
Molecular Formula	C54H75BrN16O27P4S4
Molecular Weight	1712.35 g/mol
Exact Mass	1710.20
IUPAC Name	1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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	Cc1cn([C@H]2C[C@@H](OP(=S)(OCCOCCOCCN)OCC3O[C@@H](n4ccc(N)nc4=O)C[C@H]3C)C(COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(S)O[C@@H]3C[C@H](n4ccc(N)nc4=O)OC3COP(O)(=S)O[C@@H]3C[C@H](n4cc(Br)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C54H75BrN16O27P4S4/c1-26-13-40(67-6-3-38(57)61-51(67)76)91-34(26)21-89-102(106,85-12-11-84-10-9-83-8-5-56)98-32-17-42(69-18-27(2)47(73)65-53(69)78)93-37(32)24-88-101(82,105)97-31-16-44(71-25-60-45-46(71)63-50(59)64-49(45)75)94-36(31)23-87-100(81,104)96-30-15-41(68-7-4-39(58)62-52(68)77)92-35(30)22-86-99(80,103)95-29-14-43(90-33(29)20-72)70-19-28(55)48(74)66-54(70)79/h3-4,6-7,18-19,25-26,29-37,40-44,72H,5,8-17,20-24,56H2,1-2H3,(H,80,103)(H,81,104)(H,82,105)(H2,57,61,76)(H2,58,62,77)(H,65,73,78)(H,66,74,79)(H3,59,63,64,75)/t26-,29-,30-,31-,32-,33?,34?,35?,36?,37?,40-,41-,42-,43-,44-,99?,100?,101?,102?/m1/s1
InChIKey	RVBCKRBHVVUCLP-WIAWUVSNSA-N
XLogP	-0.07
TPSA	572.59 Å²
H-Bond Donors	11
H-Bond Acceptors	41
Rotatable Bonds	35
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.35
LogP ≤ 5	-0.07
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-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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 174144338) is 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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 Cc1cn([C@H]2C[C@@H](OP(=S)(OCCOCCOCCN)OCC3O[C@@H](n4ccc(N)nc4=O)C[C@H]3C)C(COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)OC3COP(=O)(S)O[C@@H]3C[C@H](n4ccc(N)nc4=O)OC3COP(O)(=S)O[C@@H]3C[C@H](n4cc(Br)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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 RVBCKRBHVVUCLP-WIAWUVSNSA-N. The full InChI is InChI=1S/C54H75BrN16O27P4S4/c1-26-13-40(67-6-3-38(57)61-51(67)76)91-34(26)21-89-102(106,85-12-11-84-10-9-83-8-5-56)98-32-17-42(69-18-27(2)47(73)65-53(69)78)93-37(32)24-88-101(82,105)97-31-16-44(71-25-60-45-46(71)63-50(59)64-49(45)75)94-36(31)23-87-100(81,104)96-30-15-41(68-7-4-39(58)62-52(68)77)92-35(30)22-86-99(80,103)95-29-14-43(90-33(29)20-72)70-19-28(55)48(74)66-54(70)79/h3-4,6-7,18-19,25-26,29-37,40-44,72H,5,8-17,20-24,56H2,1-2H3,(H,80,103)(H,81,104)(H,82,105)(H2,57,61,76)(H2,58,62,77)(H,65,73,78)(H,66,74,79)(H3,59,63,64,75)/t26-,29-,30-,31-,32-,33?,34?,35?,36?,37?,40-,41-,42-,43-,44-,99?,100?,101?,102?/m1/s1.

What are the key properties of 1-[(2R,4R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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-[[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-methyloxolan-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 174144338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).