ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine

C36H74N5O5PS — CID 177191746

IUPACethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine
SMILESCC.CC.CC.CC.CCCCCCCCCCCCCCCCOC1C(OP(O)(=S)OC)C(CC)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C28H50N5O5PS.4C2H6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-25-24(38-39(34,40)35-3)22(5-2)37-28(25)33-21-32-23-26(29)30-20-31-27(23)33;4*1-2/h20-22,24-25,28H,4-19H2,1-3H3,(H,34,40)(H2,29,30,31);4*1-2H3
InChIKeyUMKYCLDSMGRIQI-UHFFFAOYSA-N
MW720.06 g/mol
LogP10.94
Rot. Bonds21

About ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine

ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine (PubChem CID 177191746) has the molecular formula C36H74N5O5PS and a molecular weight of 720.06 g/mol. Its IUPAC name is ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Nameethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine
PubChem CID177191746
Molecular FormulaC36H74N5O5PS
Molecular Weight720.06 g/mol
Exact Mass719.51
IUPAC Nameethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine
SMILESCC.CC.CC.CC.CCCCCCCCCCCCCCCCOC1C(OP(O)(=S)OC)C(CC)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C28H50N5O5PS.4C2H6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-25-24(38-39(34,40)35-3)22(5-2)37-28(25)33-21-32-23-26(29)30-20-31-27(23)33;4*1-2/h20-22,24-25,28H,4-19H2,1-3H3,(H,34,40)(H2,29,30,31);4*1-2H3
InChIKeyUMKYCLDSMGRIQI-UHFFFAOYSA-N
XLogP10.94
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.06
LogP ≤ 510.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol
CID 162505491
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 170681796
(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
2-amino-9-[(2R,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate;9-[(2R,4S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-amine
CID 159015180
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 15586486
9-[4-methoxy-3-(2-methoxyethoxy)-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 76759659
2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione
CID 167704307
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 50899577
[(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 177107764
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 59187680
9-[4-[hydroxy(methoxy)phosphinothioyl]oxy-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 89240282

Frequently Asked Questions

What is the IUPAC name of ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine?
The IUPAC name of ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine (CID 177191746) is ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine.
What is the SMILES notation for ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine?
The canonical SMILES for ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine is CC.CC.CC.CC.CCCCCCCCCCCCCCCCOC1C(OP(O)(=S)OC)C(CC)OC1n1cnc2c(N)ncnc21.
What is the InChIKey of ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine?
The InChIKey is UMKYCLDSMGRIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N5O5PS.4C2H6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-25-24(38-39(34,40)35-3)22(5-2)37-28(25)33-21-32-23-26(29)30-20-31-27(23)33;4*1-2/h20-22,24-25,28H,4-19H2,1-3H3,(H,34,40)(H2,29,30,31);4*1-2H3.
What are the key properties of ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine?
ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine has a molecular weight of 720.06 g/mol, XLogP of 10.94, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine is sourced from PubChem (CID 177191746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).