[5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate

C15H24N5O13P3 — CID 172873703

IUPAC[5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC1CC(n2cnc3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H24N5O13P3/c1-8(2)3-12(21)31-9-4-11(20-7-19-13-14(16)17-6-18-15(13)20)30-10(9)5-29-35(25,26)33-36(27,28)32-34(22,23)24/h6-11H,3-5H2,1-2H3,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24)
InChIKeyZPELSXGURPXUAG-UHFFFAOYSA-N
MW575.30 g/mol
LogP1.00
Rot. Bonds11

About [5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate

[5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate (PubChem CID 172873703) has the molecular formula C15H24N5O13P3 and a molecular weight of 575.30 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate
PubChem CID172873703
Molecular FormulaC15H24N5O13P3
Molecular Weight575.30 g/mol
Exact Mass575.06
IUPAC Name[5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC1CC(n2cnc3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H24N5O13P3/c1-8(2)3-12(21)31-9-4-11(20-7-19-13-14(16)17-6-18-15(13)20)30-10(9)5-29-35(25,26)33-36(27,28)32-34(22,23)24/h6-11H,3-5H2,1-2H3,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24)
InChIKeyZPELSXGURPXUAG-UHFFFAOYSA-N
XLogP1.00
TPSA264.97 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.30
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 172874709
[(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174116450
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 11663971
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163997238
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
CID 170937002
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167702141
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-methoxy-2-[1-(methyldisulfanyl)ethyl]benzoate
CID 170936868
[[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11272129
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 118053732
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176747702

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate?
The IUPAC name of [5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate (CID 172873703) is [5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate?
The canonical SMILES for [5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate is CC(C)CC(=O)OC1CC(n2cnc3c(N)ncnc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate?
The InChIKey is ZPELSXGURPXUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N5O13P3/c1-8(2)3-12(21)31-9-4-11(20-7-19-13-14(16)17-6-18-15(13)20)30-10(9)5-29-35(25,26)33-36(27,28)32-34(22,23)24/h6-11H,3-5H2,1-2H3,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24).
What are the key properties of [5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate?
[5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate has a molecular weight of 575.30 g/mol, XLogP of 1.00, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 172873703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).