[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C17H18N5O9PS — CID 40552139

IUPAC[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H18N5O9PS/c23-13-11(5-30-32(27,28)29)31-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)33-6-9-1-3-10(4-2-9)22(25)26/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H2,27,28,29)/t11-,13+,14+,17-/m0/s1
InChIKeyRMYYPCIAJWYVHZ-VYHVBIQSSA-N
MW499.40 g/mol
LogP0.76
Rot. Bonds8

About [(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 40552139) has the molecular formula C17H18N5O9PS and a molecular weight of 499.40 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID40552139
Molecular FormulaC17H18N5O9PS
Molecular Weight499.40 g/mol
Exact Mass499.06
IUPAC Name[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H18N5O9PS/c23-13-11(5-30-32(27,28)29)31-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)33-6-9-1-3-10(4-2-9)22(25)26/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H2,27,28,29)/t11-,13+,14+,17-/m0/s1
InChIKeyRMYYPCIAJWYVHZ-VYHVBIQSSA-N
XLogP0.76
TPSA203.19 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
CID 131877550
CID 131877550
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[8-(4-nitrophenyl)imidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10582089
(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6560355
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S)-3,4-dihydroxy-5-(4-nitrophenoxy)oxolan-2-yl]methyl hydrogen phosphate
CID 170901926
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875022
CID 87536739
CID 87536739
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol
CID 70869447

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 40552139) is [(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is RMYYPCIAJWYVHZ-VYHVBIQSSA-N. The full InChI is InChI=1S/C17H18N5O9PS/c23-13-11(5-30-32(27,28)29)31-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)33-6-9-1-3-10(4-2-9)22(25)26/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H2,27,28,29)/t11-,13+,14+,17-/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 499.40 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 40552139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).