[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium

C11H15N5O5PS+ — CID 135178523

IUPAC[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCOC1C(O[P+](=O)S)C(CO)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C11H14N5O5PS/c1-19-8-7(21-22(18)23)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2-,12,13,14,18,23)/p+1
InChIKeyADLMGUVOPWDOIU-UHFFFAOYSA-O
MW360.31 g/mol
LogP0.29
Rot. Bonds5

About [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium

[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 135178523) has the molecular formula C11H15N5O5PS+ and a molecular weight of 360.31 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
PubChem CID135178523
Molecular FormulaC11H15N5O5PS+
Molecular Weight360.31 g/mol
Exact Mass360.05
IUPAC Name[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCOC1C(O[P+](=O)S)C(CO)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C11H14N5O5PS/c1-19-8-7(21-22(18)23)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2-,12,13,14,18,23)/p+1
InChIKeyADLMGUVOPWDOIU-UHFFFAOYSA-O
XLogP0.29
TPSA134.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137293470
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 166590642
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 169023865
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
5-(6-aminopurin-9-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-ol
CID 19076332
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 172638487
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
CID 50899090
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 56977453
N-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyacetamide
CID 91120567

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The IUPAC name of [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 135178523) is [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The canonical SMILES for [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is COC1C(O[P+](=O)S)C(CO)OC1n1cnc2c(N)ncnc21.
What is the InChIKey of [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The InChIKey is ADLMGUVOPWDOIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N5O5PS/c1-19-8-7(21-22(18)23)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2-,12,13,14,18,23)/p+1.
What are the key properties of [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 360.31 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 135178523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).