1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione — IUPAC name, SMILES, InChIKey & properties

Name: 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 171725013) has the molecular formula C45H61N14O19P3S3 and a molecular weight of 1291.18 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name	1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID	171725013
Molecular Formula	C45H61N14O19P3S3
Molecular Weight	1291.18 g/mol
Exact Mass	1290.26
IUPAC Name	1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES	CCC[C@H]1O[C@@H](n2cnc3c2NC=NC3N)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(O[C@H]1C)[C@H]2OC
InChI	InChI=1S/C45H61N14O19P3S3/c1-6-7-23-24(8-30(72-23)58-18-52-32-36(46)48-16-50-38(32)58)76-79(64,82)68-13-27-25(9-29(73-27)56-11-20(2)40(60)54-43(56)62)77-80(65,83)69-14-28-26(10-31(74-28)59-19-53-33-37(47)49-17-51-39(33)59)78-81(66,84)70-15-45-22(4)71-34(35(45)67-5)42(75-45)57-12-21(3)41(61)55-44(57)63/h11-12,16-19,22-31,34-36,42H,6-10,13-15,46H2,1-5H3,(H,48,50)(H,64,82)(H,65,83)(H,66,84)(H2,47,49,51)(H,54,60,62)(H,55,61,63)/t22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,34?,35+,36?,42+,45-,79?,80?,81?/m0/s1
InChIKey	AXFRQGPTEUJZJS-PHTRMXFUSA-N
XLogP	1.84
TPSA	415.86 Å²
H-Bond Donors	8
H-Bond Acceptors	31
Rotatable Bonds	22
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.18
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]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,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 171725013) is 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCC[C@H]1O[C@@H](n2cnc3c2NC=NC3N)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(O[C@H]1C)[C@H]2OC.

What is the InChIKey of 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is AXFRQGPTEUJZJS-PHTRMXFUSA-N. The full InChI is InChI=1S/C45H61N14O19P3S3/c1-6-7-23-24(8-30(72-23)58-18-52-32-36(46)48-16-50-38(32)58)76-79(64,82)68-13-27-25(9-29(73-27)56-11-20(2)40(60)54-43(56)62)77-80(65,83)69-14-28-26(10-31(74-28)59-19-53-33-37(47)49-17-51-39(33)59)78-81(66,84)70-15-45-22(4)71-34(35(45)67-5)42(75-45)57-12-21(3)41(61)55-44(57)63/h11-12,16-19,22-31,34-36,42H,6-10,13-15,46H2,1-5H3,(H,48,50)(H,64,82)(H,65,83)(H,66,84)(H2,47,49,51)(H,54,60,62)(H,55,61,63)/t22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,34?,35+,36?,42+,45-,79?,80?,81?/m0/s1.

What are the key properties of 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Where does this data come from?

All data for 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(6-amino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(1S,3R,6S,7R)-7-methoxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 171725013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).