[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate

C13H21N6O6P — CID 177366134

IUPAC[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H](OC)C1OP(=O)(O)OC
InChIInChI=1S/C13H21N6O6P/c1-4-6-8(25-26(20,21)23-3)9(22-2)12(24-6)19-5-16-7-10(14)17-13(15)18-11(7)19/h5-6,8-9,12H,4H2,1-3H3,(H,20,21)(H4,14,15,17,18)/t6-,8?,9+,12-/m1/s1
InChIKeyHKEYXGLEYUEANM-WURNFRPNSA-N
MW388.32 g/mol
LogP0.45
Rot. Bonds6

About [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate

[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate (PubChem CID 177366134) has the molecular formula C13H21N6O6P and a molecular weight of 388.32 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
PubChem CID177366134
Molecular FormulaC13H21N6O6P
Molecular Weight388.32 g/mol
Exact Mass388.13
IUPAC Name[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H](OC)C1OP(=O)(O)OC
InChIInChI=1S/C13H21N6O6P/c1-4-6-8(25-26(20,21)23-3)9(22-2)12(24-6)19-5-16-7-10(14)17-13(15)18-11(7)19/h5-6,8-9,12H,4H2,1-3H3,(H,20,21)(H4,14,15,17,18)/t6-,8?,9+,12-/m1/s1
InChIKeyHKEYXGLEYUEANM-WURNFRPNSA-N
XLogP0.45
TPSA169.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.32
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate with MolForge

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Related Compounds

tert-butyl-[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxyphosphinic acid
CID 166589389
2-amino-9-[(2R,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate;9-[(2R,4S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-amine
CID 159015180
[(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate
CID 173465350
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547
(2R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 67642663
(4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 90346189
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
[(2R,5R)-2-ethyl-5-[6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylamino)purin-9-yl]-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
CID 162569232
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid
CID 167019035
9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine
CID 166589377
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate
CID 177099480

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate (CID 177366134) is [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate is CC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H](OC)C1OP(=O)(O)OC.
What is the InChIKey of [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?
The InChIKey is HKEYXGLEYUEANM-WURNFRPNSA-N. The full InChI is InChI=1S/C13H21N6O6P/c1-4-6-8(25-26(20,21)23-3)9(22-2)12(24-6)19-5-16-7-10(14)17-13(15)18-11(7)19/h5-6,8-9,12H,4H2,1-3H3,(H,20,21)(H4,14,15,17,18)/t6-,8?,9+,12-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate?
[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 388.32 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 177366134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).