sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H14N5NaO6PS+ — CID 54599074

IUPACsodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc(=S)c2ncn(C3CC(O)C(COP(=O)(O)O)O3)c2[nH]1.[Na+]
InChIInChI=1S/C10H14N5O6PS.Na/c11-10-13-8-7(9(23)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(17,18)19;/h3-6,16H,1-2H2,(H2,17,18,19)(H3,11,13,14,23);/q;+1
InChIKeyGPBKLAMXHQLCMC-UHFFFAOYSA-N
MW386.28 g/mol
LogP-3.17
Rot. Bonds4

About sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 54599074) has the molecular formula C10H14N5NaO6PS+ and a molecular weight of 386.28 g/mol. Its IUPAC name is sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Namesodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID54599074
Molecular FormulaC10H14N5NaO6PS+
Molecular Weight386.28 g/mol
Exact Mass386.03
IUPAC Namesodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc(=S)c2ncn(C3CC(O)C(COP(=O)(O)O)O3)c2[nH]1.[Na+]
InChIInChI=1S/C10H14N5O6PS.Na/c11-10-13-8-7(9(23)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(17,18)19;/h3-6,16H,1-2H2,(H2,17,18,19)(H3,11,13,14,23);/q;+1
InChIKeyGPBKLAMXHQLCMC-UHFFFAOYSA-N
XLogP-3.17
TPSA168.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 5-3.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione
CID 170732537
[(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
[(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
[5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 25245836
[(2R,3S,4R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 3035439
[(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 170732476
[(3R,5R)-5-[5-(1-aminoethylideneamino)-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 174318380
propan-2-yl (2R)-2-[[[(2R,3S)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119745
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
CID 59859733
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
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686

Frequently Asked Questions

What is the IUPAC name of sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 54599074) is sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1nc(=S)c2ncn(C3CC(O)C(COP(=O)(O)O)O3)c2[nH]1.[Na+].
What is the InChIKey of sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is GPBKLAMXHQLCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O6PS.Na/c11-10-13-8-7(9(23)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(17,18)19;/h3-6,16H,1-2H2,(H2,17,18,19)(H3,11,13,14,23);/q;+1.
What are the key properties of sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 386.28 g/mol, XLogP of -3.17, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 54599074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).