[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium

C11H16N6O8PS+ — CID 146033936

IUPAC[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
SMILESCC1C(OS(N)(=O)=O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO[P+](=O)O
InChIInChI=1S/C11H15N6O8PS/c1-4-5(2-23-26(19)20)24-10(7(4)25-27(13,21)22)17-3-14-6-8(17)15-11(12)16-9(6)18/h3-5,7,10H,2H2,1H3,(H5-,12,13,15,16,18,19,20,21,22)/p+1/t4?,5-,7?,10-/m1/s1
InChIKeyOKJGJDGRHONMJR-BHPHSBIBSA-O
MW423.32 g/mol
LogP-1.51
Rot. Bonds6

About [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium

[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 146033936) has the molecular formula C11H16N6O8PS+ and a molecular weight of 423.32 g/mol. Its IUPAC name is [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
PubChem CID146033936
Molecular FormulaC11H16N6O8PS+
Molecular Weight423.32 g/mol
Exact Mass423.05
IUPAC Name[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
SMILESCC1C(OS(N)(=O)=O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO[P+](=O)O
InChIInChI=1S/C11H15N6O8PS/c1-4-5(2-23-26(19)20)24-10(7(4)25-27(13,21)22)17-3-14-6-8(17)15-11(12)16-9(6)18/h3-5,7,10H,2H2,1H3,(H5-,12,13,15,16,18,19,20,21,22)/p+1/t4?,5-,7?,10-/m1/s1
InChIKeyOKJGJDGRHONMJR-BHPHSBIBSA-O
XLogP-1.51
TPSA214.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.32
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium
CID 146033931
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 135566260
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 137169167
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 135566642
2-amino-9-[(2R,4S,5R)-5-ethyl-4-methyl-3-trimethylsilyloxyoxolan-2-yl]-1H-purin-6-one
CID 136608592
[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 137081386
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
[(2R,5R)-5-[2-(aminodiazenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 137183501
2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one
CID 165069424
2-amino-9-[(2R,3S,5S)-5-(methoxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 144985591
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137293470

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The IUPAC name of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium (CID 146033936) is [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium is CC1C(OS(N)(=O)=O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO[P+](=O)O.
What is the InChIKey of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The InChIKey is OKJGJDGRHONMJR-BHPHSBIBSA-O. The full InChI is InChI=1S/C11H15N6O8PS/c1-4-5(2-23-26(19)20)24-10(7(4)25-27(13,21)22)17-3-14-6-8(17)15-11(12)16-9(6)18/h3-5,7,10H,2H2,1H3,(H5-,12,13,15,16,18,19,20,21,22)/p+1/t4?,5-,7?,10-/m1/s1.
What are the key properties of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 423.32 g/mol, XLogP of -1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-4-sulfamoyloxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 146033936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).