[[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16N9O11P3 — CID 56683772

IUPAC[[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)nc(N)nc32)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H16N9O11P3/c11-8-7-9(16-10(12)15-8)19(3-14-7)6-1-4(17-18-13)5(28-6)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-6H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,12,15,16)/t4-,5+,6+/m1/s1
InChIKeyRHFGAAAATPJJFE-SRQIZXRXSA-N
MW531.21 g/mol
LogP0.30
Rot. Bonds9

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

[[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 56683772) has the molecular formula C10H16N9O11P3 and a molecular weight of 531.21 g/mol. Its IUPAC name is [[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID56683772
Molecular FormulaC10H16N9O11P3
Molecular Weight531.21 g/mol
Exact Mass531.02
IUPAC Name[[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)nc(N)nc32)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H16N9O11P3/c11-8-7-9(16-10(12)15-8)19(3-14-7)6-1-4(17-18-13)5(28-6)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-6H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,12,15,16)/t4-,5+,6+/m1/s1
InChIKeyRHFGAAAATPJJFE-SRQIZXRXSA-N
XLogP0.30
TPSA313.45 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.21
LogP ≤ 50.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[[5-(2-amino-6-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123293097
[[5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 85319660
[[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125367
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[5-[2-amino-6-(dimethylamino)purin-9-yl]-3-azidooxolan-2-yl]methanol
CID 19875293
[5-[2-amino-6-(propylamino)purin-9-yl]-3-azidooxolan-2-yl]methanol
CID 19875305
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91352042
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167702141
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 56683772) is [[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)nc(N)nc32)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is RHFGAAAATPJJFE-SRQIZXRXSA-N. The full InChI is InChI=1S/C10H16N9O11P3/c11-8-7-9(16-10(12)15-8)19(3-14-7)6-1-4(17-18-13)5(28-6)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-6H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,12,15,16)/t4-,5+,6+/m1/s1.
What are the key properties of [[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 531.21 g/mol, XLogP of 0.30, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 56683772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).