(2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol

C21H17Cl2FN4O4 — CID 137491008

About (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol

(2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 137491008) has the molecular formula C21H17Cl2FN4O4 and a molecular weight of 479.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol
• PubChem CID: 137491008
• Molecular Formula: C21H17Cl2FN4O4
• Molecular Weight: 479.30 g/mol
• Exact Mass: 478.06
• IUPAC Name: (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol
• SMILES: C[C@@]1(O)[C@@H](COc2ccc3ccc(Cl)nc3c2)O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@@H]1O
• InChI: InChI=1S/C21H17Cl2FN4O4/c1-21(30)14(8-31-11-4-2-10-3-5-15(22)27-13(10)6-11)32-20(17(21)29)28-7-12(24)16-18(23)25-9-26-19(16)28/h2-7,9,14,17,20,29-30H,8H2,1H3/t14-,17+,20-,21-/m1/s1
• InChIKey: UBMPCALGLGUFGU-GYPMPWGGSA-N
• XLogP: 3.51
• TPSA: 102.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.30
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol (CID 137491008) is (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@@H](COc2ccc3ccc(Cl)nc3c2)O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol?

The InChIKey is UBMPCALGLGUFGU-GYPMPWGGSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O4/c1-21(30)14(8-31-11-4-2-10-3-5-15(22)27-13(10)6-11)32-20(17(21)29)28-7-12(24)16-18(23)25-9-26-19(16)28/h2-7,9,14,17,20,29-30H,8H2,1H3/t14-,17+,20-,21-/m1/s1.

What are the key properties of (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol?

(2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 479.30 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 137491008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).