[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H22N5O12P3S2 — CID 163997238

IUPAC[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCSSCO[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H22N5O12P3S2/c1-2-34-35-7-26-8-3-10(18-6-17-11-12(14)15-5-16-13(11)18)28-9(8)4-27-32(22,23)30-33(24,25)29-31(19,20)21/h5-6,8-10H,2-4,7H2,1H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/t8-,9-,10-/m1/s1
InChIKeyUFUINRZGNBASLV-OPRDCNLKSA-N
MW597.40 g/mol
LogP1.78
Rot. Bonds13

About [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 163997238) has the molecular formula C13H22N5O12P3S2 and a molecular weight of 597.40 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID163997238
Molecular FormulaC13H22N5O12P3S2
Molecular Weight597.40 g/mol
Exact Mass596.99
IUPAC Name[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCSSCO[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H22N5O12P3S2/c1-2-34-35-7-26-8-3-10(18-6-17-11-12(14)15-5-16-13(11)18)28-9(8)4-27-32(22,23)30-33(24,25)29-31(19,20)21/h5-6,8-10H,2-4,7H2,1H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/t8-,9-,10-/m1/s1
InChIKeyUFUINRZGNBASLV-OPRDCNLKSA-N
XLogP1.78
TPSA247.90 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.40
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174031329
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 3-methylbutanoate
CID 172873703
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 172874709
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176747702
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167702141
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
CID 170937002
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 11663971
[[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11272129
[(3R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174116450
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 176767725

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 163997238) is [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCSSCO[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is UFUINRZGNBASLV-OPRDCNLKSA-N. The full InChI is InChI=1S/C13H22N5O12P3S2/c1-2-34-35-7-26-8-3-10(18-6-17-11-12(14)15-5-16-13(11)18)28-9(8)4-27-32(22,23)30-33(24,25)29-31(19,20)21/h5-6,8-10H,2-4,7H2,1H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/t8-,9-,10-/m1/s1.
What are the key properties of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 597.40 g/mol, XLogP of 1.78, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 163997238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).