[[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H20N5O13P3S — CID 171035573

IUPAC[[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1(O)N=C(N)Nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1S
InChIInChI=1S/C11H20N5O13P3S/c1-11(18)7-8(14-10(12)15-11)16(3-13-7)9-6(33)5(17)4(27-9)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-6,9,17-18,33H,2H2,1H3,(H,22,23)(H,24,25)(H3,12,14,15)(H2,19,20,21)
InChIKeyQGSISBAYWFFHFD-UHFFFAOYSA-N
MW555.29 g/mol
LogP-1.31
Rot. Bonds8

About [[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 171035573) has the molecular formula C11H20N5O13P3S and a molecular weight of 555.29 g/mol. Its IUPAC name is [[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID171035573
Molecular FormulaC11H20N5O13P3S
Molecular Weight555.29 g/mol
Exact Mass555.00
IUPAC Name[[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1(O)N=C(N)Nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1S
InChIInChI=1S/C11H20N5O13P3S/c1-11(18)7-8(14-10(12)15-11)16(3-13-7)9-6(33)5(17)4(27-9)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-6,9,17-18,33H,2H2,1H3,(H,22,23)(H,24,25)(H3,12,14,15)(H2,19,20,21)
InChIKeyQGSISBAYWFFHFD-UHFFFAOYSA-N
XLogP-1.31
TPSA277.74 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.29
LogP ≤ 5-1.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155759815
[[(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,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87221305
[[(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] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71776356
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
ATP (magnesium)
CID 171714189
[[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122705806
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696
ADP monopotassium
CID 86670883

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 171035573) is [[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(O)N=C(N)Nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1S.
What is the InChIKey of [[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is QGSISBAYWFFHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N5O13P3S/c1-11(18)7-8(14-10(12)15-11)16(3-13-7)9-6(33)5(17)4(27-9)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-6,9,17-18,33H,2H2,1H3,(H,22,23)(H,24,25)(H3,12,14,15)(H2,19,20,21).
What are the key properties of [[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 555.29 g/mol, XLogP of -1.31, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 171035573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).