[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium

C22H41N6O7P — CID 75490935

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H27N.C10H14N5O7P/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h4-12H2,1-3H3;2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t;4-,6-,7-,10-/m.1/s1
InChIKeyHMQXMCHJEYYQGM-LPEHXXKESA-N
MW532.58 g/mol
LogP-0.22
Rot. Bonds13

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium (PubChem CID 75490935) has the molecular formula C22H41N6O7P and a molecular weight of 532.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium
PubChem CID75490935
Molecular FormulaC22H41N6O7P
Molecular Weight532.58 g/mol
Exact Mass532.28
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H27N.C10H14N5O7P/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h4-12H2,1-3H3;2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t;4-,6-,7-,10-/m.1/s1
InChIKeyHMQXMCHJEYYQGM-LPEHXXKESA-N
XLogP-0.22
TPSA193.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tetrabutylazanium
CID 11072014
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-butylphosphinic acid
CID 18657710
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
CID 3323164
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 15586486
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
potassium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 23696311
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 123131546
CID 131877550
CID 131877550
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;dihydrate
CID 56777368

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium (CID 75490935) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium is CCCC[NH+](CCCC)CCCC.Nc1ncnc2c1ncn2[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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium?
The InChIKey is HMQXMCHJEYYQGM-LPEHXXKESA-N. The full InChI is InChI=1S/C12H27N.C10H14N5O7P/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h4-12H2,1-3H3;2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t;4-,6-,7-,10-/m.1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium has a molecular weight of 532.58 g/mol, XLogP of -0.22, 13 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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tributylazanium is sourced from PubChem (CID 75490935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).