[(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium

C12H14N5O4PS — CID 156688498

IUPAC[(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO[P+](=O)[S-])CCC1[C@@H]2O
InChIInChI=1S/C12H14N5O4PS/c13-9-7-10(15-4-14-9)17(5-16-7)11-6-1-2-12(21-11,8(6)18)3-20-22(19)23/h4-6,8,11,18H,1-3H2,(H2,13,14,15)/t6?,8-,11+,12+/m0/s1
InChIKeyAWMISUSCYGWZCU-PBBGIMLGSA-N
MW355.32 g/mol
LogP0.67
Rot. Bonds4

About [(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium

[(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium (PubChem CID 156688498) has the molecular formula C12H14N5O4PS and a molecular weight of 355.32 g/mol. Its IUPAC name is [(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium.

Molecular Properties

Compound Name[(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium
PubChem CID156688498
Molecular FormulaC12H14N5O4PS
Molecular Weight355.32 g/mol
Exact Mass355.05
IUPAC Name[(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO[P+](=O)[S-])CCC1[C@@H]2O
InChIInChI=1S/C12H14N5O4PS/c13-9-7-10(15-4-14-9)17(5-16-7)11-6-1-2-12(21-11,8(6)18)3-20-22(19)23/h4-6,8,11,18H,1-3H2,(H2,13,14,15)/t6?,8-,11+,12+/m0/s1
InChIKeyAWMISUSCYGWZCU-PBBGIMLGSA-N
XLogP0.67
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125369
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
[(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
CID 160733149
(3R,4R,6R)-6-(6-aminopurin-9-yl)-5-oxaspiro[3.4]octane-3,7,8-triol
CID 174023989
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
(3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol
CID 155408841
(7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-7-ol
CID 146600997
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate
CID 175017666
9-[(3aR,5R,6S)-6-methoxy-3a-(methoxymethyl)-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-yl]purin-6-amine
CID 59133676
[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90244142
9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium?
The IUPAC name of [(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium (CID 156688498) is [(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium.
What is the SMILES notation for [(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium?
The canonical SMILES for [(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium is Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO[P+](=O)[S-])CCC1[C@@H]2O.
What is the InChIKey of [(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium?
The InChIKey is AWMISUSCYGWZCU-PBBGIMLGSA-N. The full InChI is InChI=1S/C12H14N5O4PS/c13-9-7-10(15-4-14-9)17(5-16-7)11-6-1-2-12(21-11,8(6)18)3-20-22(19)23/h4-6,8,11,18H,1-3H2,(H2,13,14,15)/t6?,8-,11+,12+/m0/s1.
What are the key properties of [(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium?
[(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium has a molecular weight of 355.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium is sourced from PubChem (CID 156688498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).