disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate

C10H11N4Na2O7PS — CID 20765491

IUPACdisodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
SMILESO=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C10H13N4O7PS.2Na/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
InChIKeyZHAPIMLHOLGBIX-IDIVVRGQSA-L
MW408.24 g/mol
LogP-8.04
Rot. Bonds4

About disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate

disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate (PubChem CID 20765491) has the molecular formula C10H11N4Na2O7PS and a molecular weight of 408.24 g/mol. Its IUPAC name is disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
PubChem CID20765491
Molecular FormulaC10H11N4Na2O7PS
Molecular Weight408.24 g/mol
Exact Mass407.99
IUPAC Namedisodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
SMILESO=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C10H13N4O7PS.2Na/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
InChIKeyZHAPIMLHOLGBIX-IDIVVRGQSA-L
XLogP-8.04
TPSA168.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.24
LogP ≤ 5-8.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate
CID 4017538
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137317431
cobalt(3+);bis([3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate);tetrahydrate
CID 135534751
sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135494348
[(2R,3R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135533970
9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
CID 4257533
disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 22556887
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [[[[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 135965802
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
[(2R,3S,4R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 3035439
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 24916886

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate?
The IUPAC name of disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate (CID 20765491) is disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate is O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate?
The InChIKey is ZHAPIMLHOLGBIX-IDIVVRGQSA-L. The full InChI is InChI=1S/C10H13N4O7PS.2Na/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1.
What are the key properties of disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate?
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate has a molecular weight of 408.24 g/mol, XLogP of -8.04, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 20765491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).