(2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C20H21F3N4O5 — CID 135307499

About (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 135307499) has the molecular formula C20H21F3N4O5 and a molecular weight of 454.41 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
• PubChem CID: 135307499
• Molecular Formula: C20H21F3N4O5
• Molecular Weight: 454.41 g/mol
• Exact Mass: 454.15
• IUPAC Name: (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
• SMILES: CONc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(C(F)(F)F)c(C)c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H21F3N4O5/c1-9-7-10(3-4-12(9)20(21,22)23)13(28)16-14(29)15(30)19(32-16)27-6-5-11-17(26-31-2)24-8-25-18(11)27/h3-8,13-16,19,28-30H,1-2H3,(H,24,25,26)/t13?,14-,15+,16+,19+/m0/s1
• InChIKey: LAEYVCMVWKYXNL-WZSIYOBSSA-N
• XLogP: 2.08
• TPSA: 121.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 135307499) is (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is CONc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(C(F)(F)F)c(C)c2)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The InChIKey is LAEYVCMVWKYXNL-WZSIYOBSSA-N. The full InChI is InChI=1S/C20H21F3N4O5/c1-9-7-10(3-4-12(9)20(21,22)23)13(28)16-14(29)15(30)19(32-16)27-6-5-11-17(26-31-2)24-8-25-18(11)27/h3-8,13-16,19,28-30H,1-2H3,(H,24,25,26)/t13?,14-,15+,16+,19+/m0/s1.

What are the key properties of (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

(2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 454.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 135307499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).