2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate

C10H18N5O14P3S — CID 174547946

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate
SMILESNc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H13N5O4S.H5O10P3/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t3-,5-,6-,9-;/m1./s1
InChIKeyBYIDVOFHWWGDGL-GWTDSMLYSA-N
MW557.26 g/mol
LogP-2.01
Rot. Bonds6

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate (PubChem CID 174547946) has the molecular formula C10H18N5O14P3S and a molecular weight of 557.26 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate
PubChem CID174547946
Molecular FormulaC10H18N5O14P3S
Molecular Weight557.26 g/mol
Exact Mass556.98
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate
SMILESNc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H13N5O4S.H5O10P3/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t3-,5-,6-,9-;/m1./s1
InChIKeyBYIDVOFHWWGDGL-GWTDSMLYSA-N
XLogP-2.01
TPSA313.26 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500557.26
LogP ≤ 5-2.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 3035439
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 7458589
2-amino-9-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3H-purine-6-thione
CID 98518118
2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
CID 87824975
2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
CID 170732482
disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate
CID 160552839
[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 57370387
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl]oxymethyl phosphono hydrogen phosphate
CID 87556683
pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 173051569
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate
CID 174382146

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate (CID 174547946) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate is Nc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate?
The InChIKey is BYIDVOFHWWGDGL-GWTDSMLYSA-N. The full InChI is InChI=1S/C10H13N5O4S.H5O10P3/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t3-,5-,6-,9-;/m1./s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate has a molecular weight of 557.26 g/mol, XLogP of -2.01, 6 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate is sourced from PubChem (CID 174547946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).