[(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C14H23N6O5P — CID 101140941

IUPAC[(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESNCCCCNc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C14H23N6O5P/c15-5-1-2-6-16-13-12-14(18-8-17-13)20(9-19-12)11-4-3-10(25-11)7-24-26(21,22)23/h8-11H,1-7,15H2,(H,16,17,18)(H2,21,22,23)/t10-,11+/m0/s1
InChIKeyHZXQLPTWRDWITL-WDEREUQCSA-N
MW386.35 g/mol
LogP0.76
Rot. Bonds9

About [(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 101140941) has the molecular formula C14H23N6O5P and a molecular weight of 386.35 g/mol. Its IUPAC name is [(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID101140941
Molecular FormulaC14H23N6O5P
Molecular Weight386.35 g/mol
Exact Mass386.15
IUPAC Name[(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESNCCCCNc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C14H23N6O5P/c15-5-1-2-6-16-13-12-14(18-8-17-13)20(9-19-12)11-4-3-10(25-11)7-24-26(21,22)23/h8-11H,1-7,15H2,(H,16,17,18)(H2,21,22,23)/t10-,11+/m0/s1
InChIKeyHZXQLPTWRDWITL-WDEREUQCSA-N
XLogP0.76
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 175677371
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
sodium [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 23689368
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;ethane
CID 169190106
[(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171107856
[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 78302111

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 101140941) is [(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is NCCCCNc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)O)O1.
What is the InChIKey of [(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is HZXQLPTWRDWITL-WDEREUQCSA-N. The full InChI is InChI=1S/C14H23N6O5P/c15-5-1-2-6-16-13-12-14(18-8-17-13)20(9-19-12)11-4-3-10(25-11)7-24-26(21,22)23/h8-11H,1-7,15H2,(H,16,17,18)(H2,21,22,23)/t10-,11+/m0/s1.
What are the key properties of [(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 386.35 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 101140941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).