[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate

C12H19N6O9P — CID 137146574

IUPAC[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate
SMILESCC[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](C(ON)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19N6O9P/c1-2-12(18-3-15-4-8(18)16-11(13)17-9(4)21)7(20)5(19)6(25-12)10(26-14)27-28(22,23)24/h3,5-7,10,19-20H,2,14H2,1H3,(H2,22,23,24)(H3,13,16,17,21)/t5-,6+,7-,10?,12-/m1/s1
InChIKeySVYLCBJUIKDIKO-WOFGMDOFSA-N
MW422.29 g/mol
LogP-2.79
Rot. Bonds6

About [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate

[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate (PubChem CID 137146574) has the molecular formula C12H19N6O9P and a molecular weight of 422.29 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate
PubChem CID137146574
Molecular FormulaC12H19N6O9P
Molecular Weight422.29 g/mol
Exact Mass422.10
IUPAC Name[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate
SMILESCC[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](C(ON)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19N6O9P/c1-2-12(18-3-15-4-8(18)16-11(13)17-9(4)21)7(20)5(19)6(25-12)10(26-14)27-28(22,23)24/h3,5-7,10,19-20H,2,14H2,1H3,(H2,22,23,24)(H3,13,16,17,21)/t5-,6+,7-,10?,12-/m1/s1
InChIKeySVYLCBJUIKDIKO-WOFGMDOFSA-N
XLogP-2.79
TPSA241.29 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500422.29
LogP ≤ 5-2.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137229341
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 171421237
[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate
CID 135600342
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylsilyloxolan-2-yl]-1H-purin-6-one
CID 151969304
[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-5-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137153884
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2,3,4,5-tetramethyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 166863456
2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 142544203
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
[[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137177707
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 136967723
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid
CID 136503591
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;N-methylacetamide
CID 175693805

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate?
The IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate (CID 137146574) is [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate?
The canonical SMILES for [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate is CC[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](C(ON)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate?
The InChIKey is SVYLCBJUIKDIKO-WOFGMDOFSA-N. The full InChI is InChI=1S/C12H19N6O9P/c1-2-12(18-3-15-4-8(18)16-11(13)17-9(4)21)7(20)5(19)6(25-12)10(26-14)27-28(22,23)24/h3,5-7,10,19-20H,2,14H2,1H3,(H2,22,23,24)(H3,13,16,17,21)/t5-,6+,7-,10?,12-/m1/s1.
What are the key properties of [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate?
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate has a molecular weight of 422.29 g/mol, XLogP of -2.79, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate is sourced from PubChem (CID 137146574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).