[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C22H32N10O20P4 — CID 170195210

IUPAC[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H32N10O20P4/c1-44-14-12(33)8(48-20(14)32-7-28-11-18(32)29-22(24)30-19(11)34)3-46-54(38,39)50-13-9(4-47-55(40,41)52-56(42,43)51-53(35,36)37)49-21(15(13)45-2)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33H,3-4H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H2,23,25,26)(H2,35,36,37)(H3,24,29,30,34)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
InChIKeyNVCJFQPOTOKZME-NAGRZYTCSA-N
MW880.44 g/mol
LogP-1.84
Rot. Bonds16

About [[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 170195210) has the molecular formula C22H32N10O20P4 and a molecular weight of 880.44 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID170195210
Molecular FormulaC22H32N10O20P4
Molecular Weight880.44 g/mol
Exact Mass880.07
IUPAC Name[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H32N10O20P4/c1-44-14-12(33)8(48-20(14)32-7-28-11-18(32)29-22(24)30-19(11)34)3-46-54(38,39)50-13-9(4-47-55(40,41)52-56(42,43)51-53(35,36)37)49-21(15(13)45-2)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33H,3-4H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H2,23,25,26)(H2,35,36,37)(H3,24,29,30,34)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
InChIKeyNVCJFQPOTOKZME-NAGRZYTCSA-N
XLogP-1.84
TPSA431.94 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.44
LogP ≤ 5-1.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 177193686
[[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 170199081
[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphinothioyl] hydrogen phosphate
CID 170198325
[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-[2-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid
CID 170297931
[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 170196921
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine)
CID 172884931
[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136619901
[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177096740
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154585556
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
CID 177096456
[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 177096750
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 139335752

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 170195210) is [[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is NVCJFQPOTOKZME-NAGRZYTCSA-N. The full InChI is InChI=1S/C22H32N10O20P4/c1-44-14-12(33)8(48-20(14)32-7-28-11-18(32)29-22(24)30-19(11)34)3-46-54(38,39)50-13-9(4-47-55(40,41)52-56(42,43)51-53(35,36)37)49-21(15(13)45-2)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33H,3-4H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H2,23,25,26)(H2,35,36,37)(H3,24,29,30,34)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 880.44 g/mol, XLogP of -1.84, 16 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 170195210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).