[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate

C14H18N5O13P3S — CID 88625888

IUPAC[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(Oc2cccs2)OP(=O)(O)O)C(O)C1O
InChIInChI=1S/C14H18N5O13P3S/c15-12-9-13(17-5-16-12)19(6-18-9)14-11(21)10(20)7(29-14)4-28-34(25,26)32-35(27,31-33(22,23)24)30-8-2-1-3-36-8/h1-3,5-7,10-11,14,20-21H,4H2,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t7-,10?,11?,14-,35?/m1/s1
InChIKeyJHUJKHIIKPYIKX-IJOKASFISA-N
MW589.31 g/mol
LogP0.52
Rot. Bonds10

About [[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate

[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate (PubChem CID 88625888) has the molecular formula C14H18N5O13P3S and a molecular weight of 589.31 g/mol. Its IUPAC name is [[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate
PubChem CID88625888
Molecular FormulaC14H18N5O13P3S
Molecular Weight589.31 g/mol
Exact Mass588.98
IUPAC Name[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(Oc2cccs2)OP(=O)(O)O)C(O)C1O
InChIInChI=1S/C14H18N5O13P3S/c15-12-9-13(17-5-16-12)19(6-18-9)14-11(21)10(20)7(29-14)4-28-34(25,26)32-35(27,31-33(22,23)24)30-8-2-1-3-36-8/h1-3,5-7,10-11,14,20-21H,4H2,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t7-,10?,11?,14-,35?/m1/s1
InChIKeyJHUJKHIIKPYIKX-IJOKASFISA-N
XLogP0.52
TPSA268.13 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.31
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[[(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,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
ADP monopotassium
CID 86670883
[[(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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate
CID 175244085
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;dioxovanadium
CID 25199738
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696
CID 172640163
CID 172640163
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;1,2-dichloroethane
CID 86670882

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate?
The IUPAC name of [[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate (CID 88625888) is [[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate.
What is the SMILES notation for [[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate?
The canonical SMILES for [[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(Oc2cccs2)OP(=O)(O)O)C(O)C1O.
What is the InChIKey of [[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate?
The InChIKey is JHUJKHIIKPYIKX-IJOKASFISA-N. The full InChI is InChI=1S/C14H18N5O13P3S/c15-12-9-13(17-5-16-12)19(6-18-9)14-11(21)10(20)7(29-14)4-28-34(25,26)32-35(27,31-33(22,23)24)30-8-2-1-3-36-8/h1-3,5-7,10-11,14,20-21H,4H2,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t7-,10?,11?,14-,35?/m1/s1.
What are the key properties of [[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate?
[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate has a molecular weight of 589.31 g/mol, XLogP of 0.52, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate is sourced from PubChem (CID 88625888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).