[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate

C14H19N5O14P3S- — CID 102348826

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[P+]([O-])([S-])OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C14H20N5O14P3S/c1-6(20)29-10-8(3-28-36(27,37)33-35(25,26)32-34(22,23)24)31-14(11(10)30-7(2)21)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14H,3H2,1-2H3,(H,25,26)(H,27,37)(H2,15,16,17)(H2,22,23,24)/p-1/t8-,10-,11-,14-,36?/m1/s1
InChIKeyIJHJYJHULLHENP-TZKCFORQSA-M
MW606.32 g/mol
LogP-1.00
Rot. Bonds10

About [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 102348826) has the molecular formula C14H19N5O14P3S- and a molecular weight of 606.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate
PubChem CID102348826
Molecular FormulaC14H19N5O14P3S-
Molecular Weight606.32 g/mol
Exact Mass605.99
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[P+]([O-])([S-])OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C14H20N5O14P3S/c1-6(20)29-10-8(3-28-36(27,37)33-35(25,26)32-34(22,23)24)31-14(11(10)30-7(2)21)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14H,3H2,1-2H3,(H,25,26)(H,27,37)(H2,15,16,17)(H2,22,23,24)/p-1/t8-,10-,11-,14-,36?/m1/s1
InChIKeyIJHJYJHULLHENP-TZKCFORQSA-M
XLogP-1.00
TPSA277.03 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.32
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate
CID 102348825
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 154585666
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174305704
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
CID 3266378
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2-oxopropanoate
CID 86620231
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10409349
[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87194317
[(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 140875335

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate (CID 102348826) is [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[P+]([O-])([S-])OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate?
The InChIKey is IJHJYJHULLHENP-TZKCFORQSA-M. The full InChI is InChI=1S/C14H20N5O14P3S/c1-6(20)29-10-8(3-28-36(27,37)33-35(25,26)32-34(22,23)24)31-14(11(10)30-7(2)21)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14H,3H2,1-2H3,(H,25,26)(H,27,37)(H2,15,16,17)(H2,22,23,24)/p-1/t8-,10-,11-,14-,36?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 606.32 g/mol, XLogP of -1.00, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 102348826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).