[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate

C13H22N5O6P — CID 173465381

IUPAC[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate
SMILESCC[C@H](OC(C)n1cnc2c(N)ncnc21)C(CO)OP(=O)(O)OC
InChIInChI=1S/C13H22N5O6P/c1-4-9(10(5-19)24-25(20,21)22-3)23-8(2)18-7-17-11-12(14)15-6-16-13(11)18/h6-10,19H,4-5H2,1-3H3,(H,20,21)(H2,14,15,16)/t8?,9-,10?/m0/s1
InChIKeyXIVYQGDWVDCUHB-KYHHOPLUSA-N
MW375.32 g/mol
LogP0.85
Rot. Bonds9

About [(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate

[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate (PubChem CID 173465381) has the molecular formula C13H22N5O6P and a molecular weight of 375.32 g/mol. Its IUPAC name is [(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate
PubChem CID173465381
Molecular FormulaC13H22N5O6P
Molecular Weight375.32 g/mol
Exact Mass375.13
IUPAC Name[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate
SMILESCC[C@H](OC(C)n1cnc2c(N)ncnc21)C(CO)OP(=O)(O)OC
InChIInChI=1S/C13H22N5O6P/c1-4-9(10(5-19)24-25(20,21)22-3)23-8(2)18-7-17-11-12(14)15-6-16-13(11)18/h6-10,19H,4-5H2,1-3H3,(H,20,21)(H2,14,15,16)/t8?,9-,10?/m0/s1
InChIKeyXIVYQGDWVDCUHB-KYHHOPLUSA-N
XLogP0.85
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-[1-[(3S)-1,2-dimethoxypentan-3-yl]oxyethyl]purin-6-amine
CID 173465414
9-[1-[(3S)-2-methoxypentan-3-yl]oxyethyl]purin-6-amine
CID 173465384
[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
CID 134423839
[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate
CID 123181386
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid
CID 54611613
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-N-[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 90065213
[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid
CID 118952572

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate?
The IUPAC name of [(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate (CID 173465381) is [(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate?
The canonical SMILES for [(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate is CC[C@H](OC(C)n1cnc2c(N)ncnc21)C(CO)OP(=O)(O)OC.
What is the InChIKey of [(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate?
The InChIKey is XIVYQGDWVDCUHB-KYHHOPLUSA-N. The full InChI is InChI=1S/C13H22N5O6P/c1-4-9(10(5-19)24-25(20,21)22-3)23-8(2)18-7-17-11-12(14)15-6-16-13(11)18/h6-10,19H,4-5H2,1-3H3,(H,20,21)(H2,14,15,16)/t8?,9-,10?/m0/s1.
What are the key properties of [(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate?
[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate has a molecular weight of 375.32 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate is sourced from PubChem (CID 173465381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).