[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium

C22H33N10O12P2S2+ — CID 137208791

IUPAC[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium
SMILESC[C@@H](O)[C@@H](COP(O)(=S)O[C@H](C)[C@@H](CO[P+](=O)S)OC(CO)n1cnc2c(=O)[nH]c(N)nc21)OC(CO)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H32N10O12P2S2/c1-9(35)11(42-13(3-33)31-7-25-15-17(31)27-21(23)29-19(15)36)6-41-46(39,48)44-10(2)12(5-40-45(38)47)43-14(4-34)32-8-26-16-18(32)28-22(24)30-20(16)37/h7-14,33-35H,3-6H2,1-2H3,(H7-,23,24,27,28,29,30,36,37,38,39,47,48)/p+1/t9-,10-,11-,12-,13?,14?,46?/m1/s1
InChIKeyXELDICRAHOGTCV-UYRHSRLTSA-O
MW755.65 g/mol
LogP-1.21
Rot. Bonds18

About [(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium

[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium (PubChem CID 137208791) has the molecular formula C22H33N10O12P2S2+ and a molecular weight of 755.65 g/mol. Its IUPAC name is [(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium
PubChem CID137208791
Molecular FormulaC22H33N10O12P2S2+
Molecular Weight755.65 g/mol
Exact Mass755.12
IUPAC Name[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium
SMILESC[C@@H](O)[C@@H](COP(O)(=S)O[C@H](C)[C@@H](CO[P+](=O)S)OC(CO)n1cnc2c(=O)[nH]c(N)nc21)OC(CO)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H32N10O12P2S2/c1-9(35)11(42-13(3-33)31-7-25-15-17(31)27-21(23)29-19(15)36)6-41-46(39,48)44-10(2)12(5-40-45(38)47)43-14(4-34)32-8-26-16-18(32)28-22(24)30-20(16)37/h7-14,33-35H,3-6H2,1-2H3,(H7-,23,24,27,28,29,30,36,37,38,39,47,48)/p+1/t9-,10-,11-,12-,13?,14?,46?/m1/s1
InChIKeyXELDICRAHOGTCV-UYRHSRLTSA-O
XLogP-1.21
TPSA323.32 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.65
LogP ≤ 5-1.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate
CID 137148831
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate
CID 136772968
9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one
CID 137148777
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-[[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 136994055
2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
CID 142535864
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 136628458
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl]-hydroxyphosphoryl]oxy-N-[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 137060453
[(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate
CID 137192397
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium?
The IUPAC name of [(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium (CID 137208791) is [(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium.
What is the SMILES notation for [(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium?
The canonical SMILES for [(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium is C[C@@H](O)[C@@H](COP(O)(=S)O[C@H](C)[C@@H](CO[P+](=O)S)OC(CO)n1cnc2c(=O)[nH]c(N)nc21)OC(CO)n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium?
The InChIKey is XELDICRAHOGTCV-UYRHSRLTSA-O. The full InChI is InChI=1S/C22H32N10O12P2S2/c1-9(35)11(42-13(3-33)31-7-25-15-17(31)27-21(23)29-19(15)36)6-41-46(39,48)44-10(2)12(5-40-45(38)47)43-14(4-34)32-8-26-16-18(32)28-22(24)30-20(16)37/h7-14,33-35H,3-6H2,1-2H3,(H7-,23,24,27,28,29,30,36,37,38,39,47,48)/p+1/t9-,10-,11-,12-,13?,14?,46?/m1/s1.
What are the key properties of [(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium?
[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium has a molecular weight of 755.65 g/mol, XLogP of -1.21, 18 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium is sourced from PubChem (CID 137208791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).