[(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C16H25N8O7P — CID 171107856

IUPAC[(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES[N-]=[N+]=NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25N8O7P/c17-23-22-6-4-2-1-3-5-18-14-11-15(20-8-19-14)24(9-21-11)16-13(26)12(25)10(31-16)7-30-32(27,28)29/h8-10,12-13,16,25-26H,1-7H2,(H,18,19,20)(H2,27,28,29)/t10-,12-,13-,16-/m1/s1
InChIKeyZNJAYGDGZZADSG-XNIJJKJLSA-N
MW472.40 g/mol
LogP0.84
Rot. Bonds12

About [(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 171107856) has the molecular formula C16H25N8O7P and a molecular weight of 472.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID171107856
Molecular FormulaC16H25N8O7P
Molecular Weight472.40 g/mol
Exact Mass472.16
IUPAC Name[(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES[N-]=[N+]=NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25N8O7P/c17-23-22-6-4-2-1-3-5-18-14-11-15(20-8-19-14)24(9-21-11)16-13(26)12(25)10(31-16)7-30-32(27,28)29/h8-10,12-13,16,25-26H,1-7H2,(H,18,19,20)(H2,27,28,29)/t10-,12-,13-,16-/m1/s1
InChIKeyZNJAYGDGZZADSG-XNIJJKJLSA-N
XLogP0.84
TPSA220.84 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 175677371
[[(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,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680269
[[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122519722
[(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
CID 131877550
CID 131877550
[(2R,3S,4R,5R)-5-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253881
[(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54577546
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71253871
[[(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 [(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 171107856) is [(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is [N-]=[N+]=NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is ZNJAYGDGZZADSG-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H25N8O7P/c17-23-22-6-4-2-1-3-5-18-14-11-15(20-8-19-14)24(9-21-11)16-13(26)12(25)10(31-16)7-30-32(27,28)29/h8-10,12-13,16,25-26H,1-7H2,(H,18,19,20)(H2,27,28,29)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 472.40 g/mol, XLogP of 0.84, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 171107856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).