[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C22H31N5O21P4 — CID 58159422

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESCOc1ccc(OC2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H31N5O21P4/c1-40-10-2-4-11(5-3-10)43-22-18(31)16(29)13(45-22)7-42-50(34,35)47-52(38,39)48-51(36,37)46-49(32,33)41-6-12-15(28)17(30)21(44-12)27-9-26-14-19(23)24-8-25-20(14)27/h2-5,8-9,12-13,15-18,21-22,28-31H,6-7H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H2,23,24,25)/t12-,13-,15-,16-,17-,18-,21-,22?/m1/s1
InChIKeyBNEDCAXLDGHWRS-GDJMGIOISA-N
MW825.40 g/mol
LogP-0.95
Rot. Bonds16

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 58159422) has the molecular formula C22H31N5O21P4 and a molecular weight of 825.40 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID58159422
Molecular FormulaC22H31N5O21P4
Molecular Weight825.40 g/mol
Exact Mass825.05
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESCOc1ccc(OC2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H31N5O21P4/c1-40-10-2-4-11(5-3-10)43-22-18(31)16(29)13(45-22)7-42-50(34,35)47-52(38,39)48-51(36,37)46-49(32,33)41-6-12-15(28)17(30)21(44-12)27-9-26-14-19(23)24-8-25-20(14)27/h2-5,8-9,12-13,15-18,21-22,28-31H,6-7H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H2,23,24,25)/t12-,13-,15-,16-,17-,18-,21-,22?/m1/s1
InChIKeyBNEDCAXLDGHWRS-GDJMGIOISA-N
XLogP-0.95
TPSA382.81 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.40
LogP ≤ 5-0.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate
CID 170901926
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 10651235
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89379870
ATP (magnesium)
CID 171714189
CID 11593413
CID 11593413
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 58159422) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is COc1ccc(OC2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is BNEDCAXLDGHWRS-GDJMGIOISA-N. The full InChI is InChI=1S/C22H31N5O21P4/c1-40-10-2-4-11(5-3-10)43-22-18(31)16(29)13(45-22)7-42-50(34,35)47-52(38,39)48-51(36,37)46-49(32,33)41-6-12-15(28)17(30)21(44-12)27-9-26-14-19(23)24-8-25-20(14)27/h2-5,8-9,12-13,15-18,21-22,28-31H,6-7H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H2,23,24,25)/t12-,13-,15-,16-,17-,18-,21-,22?/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 825.40 g/mol, XLogP of -0.95, 16 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 58159422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).