[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid

C18H22N5O8PS — CID 172764224

IUPAC[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid
SMILESCS(=O)(=O)C([C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C18H22N5O8PS/c1-33(29,30)18(32(26,27)28)14-12(24)13(25)17(31-14)23-9-22-11-15(20-8-21-16(11)23)19-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,17-18,24-25H,7H2,1H3,(H,19,20,21)(H2,26,27,28)/t12-,13+,14-,17+,18?/m0/s1
InChIKeyMCCUPJNNVACNEK-JSRCKDDZSA-N
MW499.44 g/mol
LogP-0.39
Rot. Bonds7

About [[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid

[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid (PubChem CID 172764224) has the molecular formula C18H22N5O8PS and a molecular weight of 499.44 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid
PubChem CID172764224
Molecular FormulaC18H22N5O8PS
Molecular Weight499.44 g/mol
Exact Mass499.09
IUPAC Name[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid
SMILESCS(=O)(=O)C([C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C18H22N5O8PS/c1-33(29,30)18(32(26,27)28)14-12(24)13(25)17(31-14)23-9-22-11-15(20-8-21-16(11)23)19-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,17-18,24-25H,7H2,1H3,(H,19,20,21)(H2,26,27,28)/t12-,13+,14-,17+,18?/m0/s1
InChIKeyMCCUPJNNVACNEK-JSRCKDDZSA-N
XLogP-0.39
TPSA196.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid
CID 162470663
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 147999168
disodium;[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 131648246
[1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205854
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 25153376
[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)
CID 57365904
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
[(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 160858577

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid?
The IUPAC name of [[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid (CID 172764224) is [[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid.
What is the SMILES notation for [[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid?
The canonical SMILES for [[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid is CS(=O)(=O)C([C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid?
The InChIKey is MCCUPJNNVACNEK-JSRCKDDZSA-N. The full InChI is InChI=1S/C18H22N5O8PS/c1-33(29,30)18(32(26,27)28)14-12(24)13(25)17(31-14)23-9-22-11-15(20-8-21-16(11)23)19-7-10-5-3-2-4-6-10/h2-6,8-9,12-14,17-18,24-25H,7H2,1H3,(H,19,20,21)(H2,26,27,28)/t12-,13+,14-,17+,18?/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid?
[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid has a molecular weight of 499.44 g/mol, XLogP of -0.39, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid is sourced from PubChem (CID 172764224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).