2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid

C32H42N15O15P3 — CID 50899387

IUPAC2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid
SMILESCP(=O)(O)CC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](n3cnc4c(N)ncnc43)O2)[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C32H42N15O15P3/c1-63(50,51)3-2-14-4-16(30(58-14)45-11-42-19-24(33)36-8-39-27(19)45)61-64(52,53)56-6-15-5-17(31(59-15)46-12-43-20-25(34)37-9-40-28(20)46)62-65(54,55)57-7-18-22(48)23(49)32(60-18)47-13-44-21-26(35)38-10-41-29(21)47/h8-18,22-23,30-32,48-49H,2-7H2,1H3,(H,50,51)(H,52,53)(H,54,55)(H2,33,36,39)(H2,34,37,40)(H2,35,38,41)/t14-,15+,16-,17-,18-,22-,23-,30-,31-,32-/m1/s1
InChIKeyVMTCSPRIUDOFHG-OTQYLVKGSA-N
MW969.70 g/mol
LogP-0.26
Rot. Bonds16

About 2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid

2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid (PubChem CID 50899387) has the molecular formula C32H42N15O15P3 and a molecular weight of 969.70 g/mol. Its IUPAC name is 2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid.

Molecular Properties

Compound Name2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid
PubChem CID50899387
Molecular FormulaC32H42N15O15P3
Molecular Weight969.70 g/mol
Exact Mass969.22
IUPAC Name2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid
SMILESCP(=O)(O)CC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](n3cnc4c(N)ncnc43)O2)[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C32H42N15O15P3/c1-63(50,51)3-2-14-4-16(30(58-14)45-11-42-19-24(33)36-8-39-27(19)45)61-64(52,53)56-6-15-5-17(31(59-15)46-12-43-20-25(34)37-9-40-28(20)46)62-65(54,55)57-7-18-22(48)23(49)32(60-18)47-13-44-21-26(35)38-10-41-29(21)47/h8-18,22-23,30-32,48-49H,2-7H2,1H3,(H,50,51)(H,52,53)(H,54,55)(H2,33,36,39)(H2,34,37,40)(H2,35,38,41)/t14-,15+,16-,17-,18-,22-,23-,30-,31-,32-/m1/s1
InChIKeyVMTCSPRIUDOFHG-OTQYLVKGSA-N
XLogP-0.26
TPSA425.83 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.70
LogP ≤ 5-0.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]ethyl-methylphosphinic acid
CID 59637495
2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 59637487
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 124937531
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(2-dihydroxyphosphinothioylethyl)-4-hydroxyoxolan-3-yl] hydrogen phosphate
CID 50899278
CID 172640163
CID 172640163
[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46877383
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
CID 50899090
sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate
CID 56846220
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 163657419
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
CID 3323164
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 134977896

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid?
The IUPAC name of 2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid (CID 50899387) is 2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid.
What is the SMILES notation for 2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid?
The canonical SMILES for 2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid is CP(=O)(O)CC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](n3cnc4c(N)ncnc43)O2)[C@H](n2cnc3c(N)ncnc32)O1.
What is the InChIKey of 2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid?
The InChIKey is VMTCSPRIUDOFHG-OTQYLVKGSA-N. The full InChI is InChI=1S/C32H42N15O15P3/c1-63(50,51)3-2-14-4-16(30(58-14)45-11-42-19-24(33)36-8-39-27(19)45)61-64(52,53)56-6-15-5-17(31(59-15)46-12-43-20-25(34)37-9-40-28(20)46)62-65(54,55)57-7-18-22(48)23(49)32(60-18)47-13-44-21-26(35)38-10-41-29(21)47/h8-18,22-23,30-32,48-49H,2-7H2,1H3,(H,50,51)(H,52,53)(H,54,55)(H2,33,36,39)(H2,34,37,40)(H2,35,38,41)/t14-,15+,16-,17-,18-,22-,23-,30-,31-,32-/m1/s1.
What are the key properties of 2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid?
2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid has a molecular weight of 969.70 g/mol, XLogP of -0.26, 16 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid is sourced from PubChem (CID 50899387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).