1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione — IUPAC name, SMILES, InChIKey & properties

Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174043847) has the molecular formula C49H72N11O29P5S5 and a molecular weight of 1594.37 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name	1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID	174043847
Molecular Formula	C49H72N11O29P5S5
Molecular Weight	1594.37 g/mol
Exact Mass	1593.18
IUPAC Name	1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES	COC1C(OP(=O)(S)OCCCO)[C@@H](COP(O)(=S)OC2C(OC)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(O)(=S)OC(C)(C)C)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChI	InChI=1S/C49H72N11O29P5S5/c1-22-14-57(46(66)54-39(22)62)31-12-25(27(81-31)17-77-91(70,96)86-26-13-32(60-21-51-33-38(60)52-45(50)53-42(33)65)82-28(26)18-80-94(73,99)89-49(4,5)6)85-92(71,97)78-19-29-35(37(75-8)44(83-29)59-16-24(3)41(64)56-48(59)68)88-93(72,98)79-20-30-34(87-90(69,95)76-11-9-10-61)36(74-7)43(84-30)58-15-23(2)40(63)55-47(58)67/h14-16,21,25-32,34-37,43-44,61H,9-13,17-20H2,1-8H3,(H,69,95)(H,70,96)(H,71,97)(H,72,98)(H,73,99)(H,54,62,66)(H,55,63,67)(H,56,64,68)(H3,50,52,53,65)/t25?,26?,27-,28-,29-,30-,31-,32-,34?,35?,36?,37?,43-,44-,90?,91?,92?,93?,94?/m1/s1
InChIKey	HIYSETIETDLBQY-QVQDGDGRSA-N
XLogP	0.40
TPSA	520.07 Å²
H-Bond Donors	11
H-Bond Acceptors	36
Rotatable Bonds	31
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.37
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

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,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-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,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174043847) is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC1C(OP(=O)(S)OCCCO)[C@@H](COP(O)(=S)OC2C(OC)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(O)(=S)OC(C)(C)C)O[C@H]1n1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is HIYSETIETDLBQY-QVQDGDGRSA-N. The full InChI is InChI=1S/C49H72N11O29P5S5/c1-22-14-57(46(66)54-39(22)62)31-12-25(27(81-31)17-77-91(70,96)86-26-13-32(60-21-51-33-38(60)52-45(50)53-42(33)65)82-28(26)18-80-94(73,99)89-49(4,5)6)85-92(71,97)78-19-29-35(37(75-8)44(83-29)59-16-24(3)41(64)56-48(59)68)88-93(72,98)79-20-30-34(87-90(69,95)76-11-9-10-61)36(74-7)43(84-30)58-15-23(2)40(63)55-47(58)67/h14-16,21,25-32,34-37,43-44,61H,9-13,17-20H2,1-8H3,(H,69,95)(H,70,96)(H,71,97)(H,72,98)(H,73,99)(H,54,62,66)(H,55,63,67)(H,56,64,68)(H3,50,52,53,65)/t25?,26?,27-,28-,29-,30-,31-,32-,34?,35?,36?,37?,43-,44-,90?,91?,92?,93?,94?/m1/s1.

What are the key properties of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Where does this data come from?

All data for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[3-hydroxypropoxy(sulfanyl)phosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174043847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).