[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate

C16H22N5O5PS5 — CID 155033887

IUPAC[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate
SMILESNc1nc(=S)c2ncn([C@H]3CC[C@@H](COP(=O)(OC4CSSC4)OC4CSSC4)O3)c2[nH]1
InChIInChI=1S/C16H22N5O5PS5/c17-16-19-14-13(15(28)20-16)18-8-21(14)12-2-1-9(24-12)3-23-27(22,25-10-4-29-30-5-10)26-11-6-31-32-7-11/h8-12H,1-7H2,(H3,17,19,20,28)/t9-,12+/m0/s1
InChIKeyGYZZGLHLLQOXHT-JOYOIKCWSA-N
MW555.69 g/mol
LogP4.43
Rot. Bonds8

About [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate

[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate (PubChem CID 155033887) has the molecular formula C16H22N5O5PS5 and a molecular weight of 555.69 g/mol. Its IUPAC name is [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate
PubChem CID155033887
Molecular FormulaC16H22N5O5PS5
Molecular Weight555.69 g/mol
Exact Mass555.00
IUPAC Name[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate
SMILESNc1nc(=S)c2ncn([C@H]3CC[C@@H](COP(=O)(OC4CSSC4)OC4CSSC4)O3)c2[nH]1
InChIInChI=1S/C16H22N5O5PS5/c17-16-19-14-13(15(28)20-16)18-8-21(14)12-2-1-9(24-12)3-23-27(22,25-10-4-29-30-5-10)26-11-6-31-32-7-11/h8-12H,1-7H2,(H3,17,19,20,28)/t9-,12+/m0/s1
InChIKeyGYZZGLHLLQOXHT-JOYOIKCWSA-N
XLogP4.43
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl [(4S)-dithian-4-yl] hydrogen phosphate
CID 155033692
[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
CID 164882265
[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 174316819
sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54599074
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
CID 59859733
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[(2R,3S,4R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 3035439
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 136898548
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
2-amino-9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 57249314
2-amino-9-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 15228331
9-[(4aR,6R,7aS)-2-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purine-6-thione
CID 166881167

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate?
The IUPAC name of [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate (CID 155033887) is [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate.
What is the SMILES notation for [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate?
The canonical SMILES for [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate is Nc1nc(=S)c2ncn([C@H]3CC[C@@H](COP(=O)(OC4CSSC4)OC4CSSC4)O3)c2[nH]1.
What is the InChIKey of [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate?
The InChIKey is GYZZGLHLLQOXHT-JOYOIKCWSA-N. The full InChI is InChI=1S/C16H22N5O5PS5/c17-16-19-14-13(15(28)20-16)18-8-21(14)12-2-1-9(24-12)3-23-27(22,25-10-4-29-30-5-10)26-11-6-31-32-7-11/h8-12H,1-7H2,(H3,17,19,20,28)/t9-,12+/m0/s1.
What are the key properties of [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate?
[(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate has a molecular weight of 555.69 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl bis(dithiolan-4-yl) phosphate is sourced from PubChem (CID 155033887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).