[(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H18N7O11PS — CID 46873852

IUPAC[(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1nc(SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18N7O11PS/c18-14-11-15(20-6-19-14)22(16-13(26)12(25)10(35-16)4-34-36(31,32)33)17(21-11)37-5-7-1-8(23(27)28)3-9(2-7)24(29)30/h1-3,6,10,12-13,16,25-26H,4-5H2,(H2,18,19,20)(H2,31,32,33)/t10-,12-,13-,16?/m1/s1
InChIKeyOGVPCEMBXKSGRQ-AARXTDBFSA-N
MW559.41 g/mol
LogP0.25
Rot. Bonds9

About [(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 46873852) has the molecular formula C17H18N7O11PS and a molecular weight of 559.41 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID46873852
Molecular FormulaC17H18N7O11PS
Molecular Weight559.41 g/mol
Exact Mass559.05
IUPAC Name[(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1nc(SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18N7O11PS/c18-14-11-15(20-6-19-14)22(16-13(26)12(25)10(35-16)4-34-36(31,32)33)17(21-11)37-5-7-1-8(23(27)28)3-9(2-7)24(29)30/h1-3,6,10,12-13,16,25-26H,4-5H2,(H2,18,19,20)(H2,31,32,33)/t10-,12-,13-,16?/m1/s1
InChIKeyOGVPCEMBXKSGRQ-AARXTDBFSA-N
XLogP0.25
TPSA272.35 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.41
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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

S-(4-Nitrobenzyl)-6-thioinosine
CID 65407
6-(4-Nitrobenzylthio)guanosine
CID 96048
Benzyl-amp
CID 59310
PSB-12379 disodium
CID 122207761
(2R,3R,4S,5R)-2-(6-amino-2-(benzylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 15571954
N6-Benzyl Adenosine-5'-Diphosphate
CID 446795
Adenosine, N-((4-nitrophenyl)methyl)-
CID 97481
p-NBTGR
CID 241893
Papet
CID 5310950
2-fluoro-6-(4-nitrobenzylthio)-9-beta-D-ribofuranosyl purine
CID 24809875
2-chloro-6-(4-nitrobenzylthio)-9-beta-D-ribofuranosylpurine
CID 44437771
2-bromo-6-(4-nitrobenzylthio)-9-beta-D-ribofuranosylpurine
CID 44437772

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 46873852) is [(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1ncnc2c1nc(SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is OGVPCEMBXKSGRQ-AARXTDBFSA-N. The full InChI is InChI=1S/C17H18N7O11PS/c18-14-11-15(20-6-19-14)22(16-13(26)12(25)10(35-16)4-34-36(31,32)33)17(21-11)37-5-7-1-8(23(27)28)3-9(2-7)24(29)30/h1-3,6,10,12-13,16,25-26H,4-5H2,(H2,18,19,20)(H2,31,32,33)/t10-,12-,13-,16?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 559.41 g/mol, XLogP of 0.25, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 46873852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).