9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine

C14H20N5O5PS — CID 88951944

IUPAC9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
SMILESCC[C@]12CCOC(C1OP(O)(=S)OC)[C@H](n1cnc3c(N)ncnc31)O2
InChIInChI=1S/C14H20N5O5PS/c1-3-14-4-5-22-9(10(14)24-25(20,26)21-2)13(23-14)19-7-18-8-11(15)16-6-17-12(8)19/h6-7,9-10,13H,3-5H2,1-2H3,(H,20,26)(H2,15,16,17)/t9?,10?,13-,14+,25?/m1/s1
InChIKeyXCRWZZLBELMQNA-VMXQLTIJSA-N
MW401.39 g/mol
LogP1.12
Rot. Bonds5

About 9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine

9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine (PubChem CID 88951944) has the molecular formula C14H20N5O5PS and a molecular weight of 401.39 g/mol. Its IUPAC name is 9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
PubChem CID88951944
Molecular FormulaC14H20N5O5PS
Molecular Weight401.39 g/mol
Exact Mass401.09
IUPAC Name9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
SMILESCC[C@]12CCOC(C1OP(O)(=S)OC)[C@H](n1cnc3c(N)ncnc31)O2
InChIInChI=1S/C14H20N5O5PS/c1-3-14-4-5-22-9(10(14)24-25(20,26)21-2)13(23-14)19-7-18-8-11(15)16-6-17-12(8)19/h6-7,9-10,13H,3-5H2,1-2H3,(H,20,26)(H2,15,16,17)/t9?,10?,13-,14+,25?/m1/s1
InChIKeyXCRWZZLBELMQNA-VMXQLTIJSA-N
XLogP1.12
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(1S,7R,8R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 163525773
9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043
9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 58159391
[(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate
CID 174007229
9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine
CID 163689829
[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid
CID 167133280
9-[(3aR,5R,6S)-6-methoxy-3a-(methoxymethyl)-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-yl]purin-6-amine
CID 59133676
[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 123868370
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate;1-[(1S,3R,4S)-1-ethyl-7-[hydroxy(methoxy)phosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,3R,4S)-1-ethyl-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate;9-[(2R,3S,5R)-4-methoxy-3-(2-methoxyethoxy)-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 160741502
(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 59863553
4-amino-1-[(1S,5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one;1-[(1S,5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5S,7R)-5-ethyl-8-methoxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;[(1S,5S,7R)-5-ethyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
CID 159400628
[(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
CID 88936235

Frequently Asked Questions

What is the IUPAC name of 9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
The IUPAC name of 9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine (CID 88951944) is 9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine.
What is the SMILES notation for 9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
The canonical SMILES for 9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine is CC[C@]12CCOC(C1OP(O)(=S)OC)[C@H](n1cnc3c(N)ncnc31)O2.
What is the InChIKey of 9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
The InChIKey is XCRWZZLBELMQNA-VMXQLTIJSA-N. The full InChI is InChI=1S/C14H20N5O5PS/c1-3-14-4-5-22-9(10(14)24-25(20,26)21-2)13(23-14)19-7-18-8-11(15)16-6-17-12(8)19/h6-7,9-10,13H,3-5H2,1-2H3,(H,20,26)(H2,15,16,17)/t9?,10?,13-,14+,25?/m1/s1.
What are the key properties of 9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine has a molecular weight of 401.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine is sourced from PubChem (CID 88951944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).