(2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol

C18H17BrFN7O3 — CID 166632426

IUPAC(2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol
SMILESNc1nc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2[nH]1
InChIInChI=1S/C18H17BrFN7O3/c19-8-4-27(16-12(8)15(21)23-6-24-16)17-13(20)14(28)11(30-17)5-29-7-1-2-9-10(3-7)26-18(22)25-9/h1-4,6,11,13-14,17,28H,5H2,(H2,21,23,24)(H3,22,25,26)/t11-,13+,14-,17-/m1/s1
InChIKeyPYOFHQAYYVSQRU-ABYLEIOUSA-N
MW478.28 g/mol
LogP1.91
Rot. Bonds4

About (2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol

(2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol (PubChem CID 166632426) has the molecular formula C18H17BrFN7O3 and a molecular weight of 478.28 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol
PubChem CID166632426
Molecular FormulaC18H17BrFN7O3
Molecular Weight478.28 g/mol
Exact Mass477.06
IUPAC Name(2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol
SMILESNc1nc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2[nH]1
InChIInChI=1S/C18H17BrFN7O3/c19-8-4-27(16-12(8)15(21)23-6-24-16)17-13(20)14(28)11(30-17)5-29-7-1-2-9-10(3-7)26-18(22)25-9/h1-4,6,11,13-14,17,28H,5H2,(H2,21,23,24)(H3,22,25,26)/t11-,13+,14-,17-/m1/s1
InChIKeyPYOFHQAYYVSQRU-ABYLEIOUSA-N
XLogP1.91
TPSA150.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol (CID 166632426) is (2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol is Nc1nc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2[nH]1.
What is the InChIKey of (2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol?
The InChIKey is PYOFHQAYYVSQRU-ABYLEIOUSA-N. The full InChI is InChI=1S/C18H17BrFN7O3/c19-8-4-27(16-12(8)15(21)23-6-24-16)17-13(20)14(28)11(30-17)5-29-7-1-2-9-10(3-7)26-18(22)25-9/h1-4,6,11,13-14,17,28H,5H2,(H2,21,23,24)(H3,22,25,26)/t11-,13+,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol?
(2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol has a molecular weight of 478.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[(2-amino-3H-benzimidazol-5-yl)oxymethyl]-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-ol is sourced from PubChem (CID 166632426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).