(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol

C16H26N5O6PS2 — CID 46876144

IUPAC(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
SMILESCCCCCCSc1nc(N)c2ncn(C3O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H26N5O6PS2/c1-2-3-4-5-6-30-16-19-13(17)10-14(20-16)21(8-18-10)15-12(23)11(22)9(27-15)7-26-28(24,25)29/h8-9,11-12,15,22-23H,2-7H2,1H3,(H2,17,19,20)(H2,24,25,29)/t9-,11-,12-,15?/m1/s1
InChIKeyDPAGUSSBIWVODX-FJFSNTMWSA-N
MW479.52 g/mol
LogP0.93
Rot. Bonds10

About (3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol (PubChem CID 46876144) has the molecular formula C16H26N5O6PS2 and a molecular weight of 479.52 g/mol. Its IUPAC name is (3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
PubChem CID46876144
Molecular FormulaC16H26N5O6PS2
Molecular Weight479.52 g/mol
Exact Mass479.11
IUPAC Name(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
SMILESCCCCCCSc1nc(N)c2ncn(C3O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H26N5O6PS2/c1-2-3-4-5-6-30-16-19-13(17)10-14(20-16)21(8-18-10)15-12(23)11(22)9(27-15)7-26-28(24,25)29/h8-9,11-12,15,22-23H,2-7H2,1H3,(H2,17,19,20)(H2,24,25,29)/t9-,11-,12-,15?/m1/s1
InChIKeyDPAGUSSBIWVODX-FJFSNTMWSA-N
XLogP0.93
TPSA169.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875581
[(2R,3S,4R)-5-(6-amino-2-hex-5-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46876184
(2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54392611
[(2R,3S,4R,5R)-5-(6-amino-2-prop-2-enylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 24754123
(2R,3R,4S,5R)-2-[2-dodecylsulfanyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102501687
[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[chloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 146030816
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469749
[(2R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87077103
[[(2R,3S,4R,5R)-5-[6-amino-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-[6-amino-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
CID 127039919
[[(2R,3R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11957467
[[(2R,3R,4S,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 93472674
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 5310983

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol (CID 46876144) is (3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol is CCCCCCSc1nc(N)c2ncn(C3O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol?
The InChIKey is DPAGUSSBIWVODX-FJFSNTMWSA-N. The full InChI is InChI=1S/C16H26N5O6PS2/c1-2-3-4-5-6-30-16-19-13(17)10-14(20-16)21(8-18-10)15-12(23)11(22)9(27-15)7-26-28(24,25)29/h8-9,11-12,15,22-23H,2-7H2,1H3,(H2,17,19,20)(H2,24,25,29)/t9-,11-,12-,15?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol has a molecular weight of 479.52 g/mol, XLogP of 0.93, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(6-amino-2-hexylsulfanylpurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).