(2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C19H20N4O5S — CID 171816599

IUPAC(2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(SCc3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C19H20N4O5S/c1-10-7-22(19-16(25)15(24)11(2)28-19)17-14(10)18(21-9-20-17)29-8-12-3-5-13(6-4-12)23(26)27/h3-7,9,11,15-16,19,24-25H,8H2,1-2H3/t11-,15-,16-,19-/m1/s1
InChIKeyZMTSMKORJDWYAK-LUTMRVPUSA-N
MW416.46 g/mol
LogP2.58
Rot. Bonds5

About (2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 171816599) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID171816599
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name(2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(SCc3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C19H20N4O5S/c1-10-7-22(19-16(25)15(24)11(2)28-19)17-14(10)18(21-9-20-17)29-8-12-3-5-13(6-4-12)23(26)27/h3-7,9,11,15-16,19,24-25H,8H2,1-2H3/t11-,15-,16-,19-/m1/s1
InChIKeyZMTSMKORJDWYAK-LUTMRVPUSA-N
XLogP2.58
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 171816599) is (2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(SCc3ccc([N+](=O)[O-])cc3)c12.
What is the InChIKey of (2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is ZMTSMKORJDWYAK-LUTMRVPUSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-10-7-22(19-16(25)15(24)11(2)28-19)17-14(10)18(21-9-20-17)29-8-12-3-5-13(6-4-12)23(26)27/h3-7,9,11,15-16,19,24-25H,8H2,1-2H3/t11-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 416.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 171816599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).