(3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol

C13H13FN4O4 — CID 164603133

About (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 164603133) has the molecular formula C13H13FN4O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 164603133
• Molecular Formula: C13H13FN4O4
• Molecular Weight: 309.28 g/mol
• Exact Mass: 309.10
• IUPAC Name: (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: [2H]C#C[C@]1(O)C(n2cc(F)c3c(N)ncnc32)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C13H13FN4O4/c1-2-13(21)9(20)7(4-19)22-12(13)18-3-6(14)8-10(15)16-5-17-11(8)18/h1,3,5,7,9,12,19-21H,4H2,(H2,15,16,17)/t7-,9-,12?,13-/m1/s1/i1D
• InChIKey: KDASUOPBZASFSM-AOSQXOEYSA-N
• XLogP: -1.23
• TPSA: 126.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.28
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 164603133) is (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol is [2H]C#C[C@]1(O)C(n2cc(F)c3c(N)ncnc32)O[C@H](CO)[C@H]1O.

What is the InChIKey of (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is KDASUOPBZASFSM-AOSQXOEYSA-N. The full InChI is InChI=1S/C13H13FN4O4/c1-2-13(21)9(20)7(4-19)22-12(13)18-3-6(14)8-10(15)16-5-17-11(8)18/h1,3,5,7,9,12,19-21H,4H2,(H2,15,16,17)/t7-,9-,12?,13-/m1/s1/i1D.

What are the key properties of (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol?

(3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 309.28 g/mol, XLogP of -1.23, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 164603133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).