[(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium

C17H18N6O6PS+ — CID 6335125

IUPAC[(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
SMILESNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3CC[C@@H](CO[P+](=O)O)O3)c2n1
InChIInChI=1S/C17H17N6O6PS/c18-17-20-15-14(16(21-17)31-8-10-1-3-11(4-2-10)23(24)25)19-9-22(15)13-6-5-12(29-13)7-28-30(26)27/h1-4,9,12-13H,5-8H2,(H2-,18,20,21,26,27)/p+1/t12-,13+/m0/s1
InChIKeyRCMUXUFVXDGKJQ-QWHCGFSZSA-O
MW465.41 g/mol
LogP2.95
Rot. Bonds8

About [(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium

[(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 6335125) has the molecular formula C17H18N6O6PS+ and a molecular weight of 465.41 g/mol. Its IUPAC name is [(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
PubChem CID6335125
Molecular FormulaC17H18N6O6PS+
Molecular Weight465.41 g/mol
Exact Mass465.07
IUPAC Name[(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
SMILESNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3CC[C@@H](CO[P+](=O)O)O3)c2n1
InChIInChI=1S/C17H17N6O6PS/c18-17-20-15-14(16(21-17)31-8-10-1-3-11(4-2-10)23(24)25)19-9-22(15)13-6-5-12(29-13)7-28-30(26)27/h1-4,9,12-13H,5-8H2,(H2-,18,20,21,26,27)/p+1/t12-,13+/m0/s1
InChIKeyRCMUXUFVXDGKJQ-QWHCGFSZSA-O
XLogP2.95
TPSA168.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6560355
[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 137081386
[(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 129102857
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
CID 11114928
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 40552139
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102337555
[(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 166730120
[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium
CID 158020400
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol
CID 163889104
[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 159247213
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid
CID 155077532

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The IUPAC name of [(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium (CID 6335125) is [(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium is Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3CC[C@@H](CO[P+](=O)O)O3)c2n1.
What is the InChIKey of [(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The InChIKey is RCMUXUFVXDGKJQ-QWHCGFSZSA-O. The full InChI is InChI=1S/C17H17N6O6PS/c18-17-20-15-14(16(21-17)31-8-10-1-3-11(4-2-10)23(24)25)19-9-22(15)13-6-5-12(29-13)7-28-30(26)27/h1-4,9,12-13H,5-8H2,(H2-,18,20,21,26,27)/p+1/t12-,13+/m0/s1.
What are the key properties of [(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
[(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 465.41 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 6335125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).