[[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H27N8O12P3 — CID 122519722

IUPAC[[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1O
InChIInChI=1S/C16H27N8O12P3/c17-23-22-6-4-2-1-3-5-18-14-13-15(20-9-19-14)24(10-21-13)16-12(25)7-11(34-16)8-33-38(29,30)36-39(31,32)35-37(26,27)28/h9-12,16,25H,1-8H2,(H,29,30)(H,31,32)(H,18,19,20)(H2,26,27,28)/t11-,12+,16+/m0/s1
InChIKeyOJWNKNDEZDLFRR-HWWQOWPSSA-N
MW616.36 g/mol
LogP2.10
Rot. Bonds16

About [[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122519722) has the molecular formula C16H27N8O12P3 and a molecular weight of 616.36 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID122519722
Molecular FormulaC16H27N8O12P3
Molecular Weight616.36 g/mol
Exact Mass616.10
IUPAC Name[[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1O
InChIInChI=1S/C16H27N8O12P3/c17-23-22-6-4-2-1-3-5-18-14-13-15(20-9-19-14)24(10-21-13)16-12(25)7-11(34-16)8-33-38(29,30)36-39(31,32)35-37(26,27)28/h9-12,16,25H,1-8H2,(H,29,30)(H,31,32)(H,18,19,20)(H2,26,27,28)/t11-,12+,16+/m0/s1
InChIKeyOJWNKNDEZDLFRR-HWWQOWPSSA-N
XLogP2.10
TPSA293.67 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.36
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171107856
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589639
[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680269
[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 78302111
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72735280
[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680272
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118718977
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 10919227

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122519722) is [[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1O.
What is the InChIKey of [[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is OJWNKNDEZDLFRR-HWWQOWPSSA-N. The full InChI is InChI=1S/C16H27N8O12P3/c17-23-22-6-4-2-1-3-5-18-14-13-15(20-9-19-14)24(10-21-13)16-12(25)7-11(34-16)8-33-38(29,30)36-39(31,32)35-37(26,27)28/h9-12,16,25H,1-8H2,(H,29,30)(H,31,32)(H,18,19,20)(H2,26,27,28)/t11-,12+,16+/m0/s1.
What are the key properties of [[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 616.36 g/mol, XLogP of 2.10, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122519722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).